N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 376376
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCc1c[nH]nc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C23H29N5O/c1-23(2,3)17-8-10-18(11-9-17)28-21-6-4-5-20(19(21)15-26-28)27-22(29)12-7-16-13-24-25-14-16/h8-11,13-15,20H,4-7,12H2,1-3H3,(H,24,25)(H,27,29)
• InChIKey: GHCVBTLMUWFBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.235089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8844912
• LogD (pH = 7.4): 3.8847117
• Log P: 3.8847146
• 摩尔折射率: 116.2264 cm^3
• 极化性: 44.382706 Å^3
• 极化表面积: 75.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.29
• 极化表面积: 75.6 Å^2