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

• ChemBase编号: 669096
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H29N5OS/c1-29(2)26(32)25-20-15-19(30(3)17-24-27-21-11-7-8-12-23(21)33-24)13-14-22(20)31(28-25)16-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3
• InChIKey: VARRSIRXNSLDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9115738
• LogD (pH = 7.4): 3.662267
• Log P: 4.285663
• 摩尔折射率: 143.9941 cm^3
• 极化性: 51.59936 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.11
• LOG S: -5.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6