N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase编号: 829237
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN4O/c1-17-9-10-22-20(14-17)23(27-26-22)24(30)28(2)15-18-6-5-12-29(16-18)13-11-19-7-3-4-8-21(19)25/h3-4,7-10,14,18H,5-6,11-13,15-16H2,1-2H3,(H,26,27)
• InChIKey: IMNQLHGYYNPMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,5-dimethyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.39987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2473183
• LogD (pH = 7.4): 2.9847362
• Log P: 4.0254054
• 摩尔折射率: 119.3684 cm^3
• 极化性: 45.78947 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6