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

• ChemBase编号: 381852
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCn1ccc(n1)C
• InChI: InChI=1S/C24H31N5O/c1-17-12-14-28(27-17)15-13-23(30)26-21-6-5-7-22-20(21)16-25-29(22)19-10-8-18(9-11-19)24(2,3)4/h8-12,14,16,21H,5-7,13,15H2,1-4H3,(H,26,30)
• InChIKey: ZEXNPOLVTVFESO-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-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.070498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7712843
• LogD (pH = 7.4): 3.7724254
• Log P: 3.77244
• 摩尔折射率: 130.9093 cm^3
• 极化性: 46.146374 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -7.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6