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

• ChemBase编号: 446047
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c12c(nn(c1CCN(C2)CC=C)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)CC=C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C20H33N5O2/c1-4-9-23-11-8-18-17(15-23)19(22-25(18)12-13-27-3)20(26)21-14-16-7-6-10-24(16)5-2/h4,16H,1,5-15H2,2-3H3,(H,21,26)
• InChIKey: CPYOOTXWRNFHSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9587204
• LogD (pH = 7.4): -0.06823545
• Log P: 1.0591488
• 摩尔折射率: 120.5898 cm^3
• 极化性: 41.329525 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.35
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7