5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 618546
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(nn(c1CCC(N1Cc3c([nH]nc3CC)CC1)C2)CC(C)C)C(=O)O
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C1CCc2c(C1)c(nn2CC(C)C)C(=O)O
• InChI: InChI=1S/C20H29N5O2/c1-4-16-15-11-24(8-7-17(15)22-21-16)13-5-6-18-14(9-13)19(20(26)27)23-25(18)10-12(2)3/h12-13H,4-11H2,1-3H3,(H,21,22)(H,26,27)
• InChIKey: ANYKCEUQZWPHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3336859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08862909
• LogD (pH = 7.4): -0.019682635
• Log P: 0.08677496
• 摩尔折射率: 117.3157 cm^3
• 极化性: 39.504265 Å^3
• 极化表面积: 87.04 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: 2.58
• LOG S: -4.11
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5