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

• ChemBase编号: 499751
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(F)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1F)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C22H25FN4O2/c1-26(14-17-7-5-11-29-17)22(28)21-18-12-16(9-10-20(18)27(2)25-21)24-13-15-6-3-4-8-19(15)23/h3-8,11,16,24H,9-10,12-14H2,1-2H3
• InChIKey: JHCBETLAKZTRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-fluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2-fluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-fluorobenzyl)amino]-N-(2-furylmethyl)-N,1-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): -0.0459985
• LogD (pH = 7.4): 1.5420451
• Log P: 2.8921714
• 摩尔折射率: 120.909 cm^3
• 极化性: 41.000057 Å^3
• 极化表面积: 63.3 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: 2.18
• LOG S: -4.62
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6