5-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 771471
• 分子式: C23H29N7O2
• 平均质量: 435.52206
• 单一同位素质量: 435.2382732
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)CC)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H29N7O2/c1-4-29-14-18(12-26-29)23(32)28-9-7-20-19(15-28)21(27-30(20)13-16(2)3)22(31)25-11-17-6-5-8-24-10-17/h5-6,8,10,12,14,16H,4,7,9,11,13,15H2,1-3H3,(H,25,31)
• InChIKey: AKXKUDVHSWUCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-ethylpyrazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0781572
• LogD (pH = 7.4): 1.1496843
• Log P: 1.1506982
• 摩尔折射率: 145.1983 cm^3
• 极化性: 45.4643 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.93
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5