N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 510561
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C27H35N5O/c1-27(2,3)18-11-13-19(14-12-18)32-25-10-6-9-22(21(25)17-28-32)29-26(33)16-15-24-20-7-4-5-8-23(20)30-31-24/h11-14,17,22H,4-10,15-16H2,1-3H3,(H,29,33)(H,30,31)
• InChIKey: MLNQDIQUUVYKGD-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-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.094046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.974012
• LogD (pH = 7.4): 4.9749665
• Log P: 4.9749784
• 摩尔折射率: 133.3163 cm^3
• 极化性: 50.86468 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -7.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6