1-(cyclopropylmethyl)-5-[2-(1H-indazol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 686212
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1n[nH]c2c1cccc2)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N5O3/c26-18(9-16-13-3-1-2-4-15(13)21-22-16)24-8-7-17-14(11-24)19(20(27)28)23-25(17)10-12-5-6-12/h1-4,12H,5-11H2,(H,21,22)(H,27,28)
• InChIKey: BJYUVERWMPMURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(1H-indazol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(1H-indazol-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(1H-indazol-3-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1339498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6733946
• LogD (pH = 7.4): -1.7888864
• Log P: 1.6678476
• 摩尔折射率: 114.264 cm^3
• 极化性: 39.632675 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.05
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5