5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(cyclopropylmethyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 477624
• 分子式: C25H35N7O2
• 平均质量: 465.5911
• 单一同位素质量: 465.2852234
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)C1CC1)C2)CC1CC1)C(=O)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)C1CC1)CC1CC1
• InChI: InChI=1S/C25H35N7O2/c1-2-30-9-7-17(13-30)12-26-24(33)23-19-15-31(10-8-22(19)32(29-23)14-16-3-4-16)25(34)21-11-20(27-28-21)18-5-6-18/h11,16-18H,2-10,12-15H2,1H3,(H,26,33)(H,27,28)
• InChIKey: BIYVJKXXSYZNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(cyclopropylmethyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-(cyclopropylmethyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-N-[(1-ethyl-3-pyrrolidinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.321806
• LogD (pH = 7.4): -0.84160495
• Log P: 0.4720696
• 摩尔折射率: 143.1619 cm^3
• 极化性: 49.00779 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -6.06
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 7