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

• ChemBase编号: 349165
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H28FN5O/c1-3-30-22-7-6-20(27-15-18-12-19(25)5-4-16(18)2)13-21(22)23(29-30)24(31)28-14-17-8-10-26-11-9-17/h4-5,8-12,20,27H,3,6-7,13-15H2,1-2H3,(H,28,31)
• InChIKey: AFVWHGVRBXUKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-5-[(5-fluoro-2-methylbenzyl)amino]-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.025865728
• LogD (pH = 7.4): 1.418016
• Log P: 3.2608056
• 摩尔折射率: 131.2543 cm^3
• 极化性: 44.976555 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.67
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6