N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 435881
• 分子式: C23H34N6O2
• 平均质量: 426.55506
• 单一同位素质量: 426.27432436
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1ccncc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C23H34N6O2/c1-3-28-11-4-5-19(28)15-25-23(30)22-20-17-27(16-18-6-9-24-10-7-18)12-8-21(20)29(26-22)13-14-31-2/h6-7,9-10,19H,3-5,8,11-17H2,1-2H3,(H,25,30)
• InChIKey: OHZSCKLVRPQPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1874993
• LogD (pH = 7.4): -0.2930706
• Log P: 0.8346997
• 摩尔折射率: 133.8828 cm^3
• 极化性: 46.581024 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.69
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7