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

• ChemBase编号: 363013
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(cc1)C)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccc(c(c1)F)C)C)Cc1ccco1
• InChI: InChI=1S/C23H27FN4O2/c1-15-6-7-16(11-20(15)24)13-25-17-8-9-21-19(12-17)22(26-28(21)3)23(29)27(2)14-18-5-4-10-30-18/h4-7,10-11,17,25H,8-9,12-14H2,1-3H3
• InChIKey: IDZHYRVIANFPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-fluoro-4-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3-fluoro-4-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-fluoro-4-methylbenzyl)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): 0.28173143
• LogD (pH = 7.4): 1.5699991
• Log P: 3.4055927
• 摩尔折射率: 125.9502 cm^3
• 极化性: 42.761932 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: 2.68
• LOG S: -5.05
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6