5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 768307
• 分子式: C27H30N4OS
• 平均质量: 458.6183
• 单一同位素质量: 458.2140326
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H30N4OS/c1-29(2)27(32)26-23-16-21(30(3)18-22-15-20-11-7-8-12-25(20)33-22)13-14-24(23)31(28-26)17-19-9-5-4-6-10-19/h4-12,15,21H,13-14,16-18H2,1-3H3
• InChIKey: FUFAOMIYSZVKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-benzothien-2-ylmethyl)(methyl)amino]-1-benzyl-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: 0
• LogD (pH = 5.5): 1.7240812
• LogD (pH = 7.4): 3.086036
• Log P: 5.0807347
• 摩尔折射率: 146.7206 cm^3
• 极化性: 52.48072 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -6.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6