1-(pyridin-4-ylmethyl)-5-[3-(pyrrolidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 342982
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCN1CCCC1)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O)CCN1CCCC1
• InChI: InChI=1S/C20H25N5O3/c26-18(6-11-23-9-1-2-10-23)24-12-5-17-16(14-24)19(20(27)28)22-25(17)13-15-3-7-21-8-4-15/h3-4,7-8H,1-2,5-6,9-14H2,(H,27,28)
• InChIKey: WNSJKIZASKBJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-5-[3-(pyrrolidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-5-[3-(pyrrolidin-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(pyridin-4-ylmethyl)-5-(3-pyrrolidin-1-ylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.073071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5267992
• LogD (pH = 7.4): -2.3512158
• Log P: -2.3534775
• 摩尔折射率: 116.0821 cm^3
• 极化性: 39.653778 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.01
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6