5-{[(4-fluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 521082
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ccc(F)cc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(cc1)F)C(=O)N(C)C)C
• InChI: InChI=1S/C21H29FN4O/c1-14(2)13-26-19-10-9-17(23-12-15-5-7-16(22)8-6-15)11-18(19)20(24-26)21(27)25(3)4/h5-8,14,17,23H,9-13H2,1-4H3
• InChIKey: BUBOJBHSQSRQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-fluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(4-fluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(4-fluorobenzyl)amino]-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22501644
• LogD (pH = 7.4): 1.5045984
• Log P: 3.351755
• 摩尔折射率: 117.6497 cm^3
• 极化性: 40.044952 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.27
• LOG S: -4.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5