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

• ChemBase编号: 789474
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N5OS/c1-29(16-17-8-4-3-5-9-17)25(31)24-19-14-18(12-13-21(19)30(2)28-24)26-15-23-27-20-10-6-7-11-22(20)32-23/h3-11,18,26H,12-16H2,1-2H3
• InChIKey: CVQIPGSRFHPUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N-benzyl-N,1-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: 1
• LogD (pH = 5.5): 1.4362853
• LogD (pH = 7.4): 3.170449
• Log P: 3.9026153
• 摩尔折射率: 138.6994 cm^3
• 极化性: 49.754868 Å^3
• 极化表面积: 63.05 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: 3.26
• LOG S: -5.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6