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

• ChemBase编号: 668290
• 分子式: C28H36N6O
• 平均质量: 472.62504
• 单一同位素质量: 472.2950598
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC1CC1)C(=O)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C28H36N6O/c1-2-32-13-10-21(16-32)15-30-28(35)27-24-19-33(14-11-26(24)34(31-27)17-20-7-8-20)18-22-9-12-29-25-6-4-3-5-23(22)25/h3-6,9,12,20-21H,2,7-8,10-11,13-19H2,1H3,(H,30,35)
• InChIKey: AWRLXGHNUDYCLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6309931
• LogD (pH = 7.4): 0.47727913
• Log P: 2.6377654
• 摩尔折射率: 151.1985 cm^3
• 极化性: 54.52781 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.71
• LOG S: -4.97
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7