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

• ChemBase编号: 696153
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5OS/c1-4-11-26-17-10-9-14(12-15(17)20(24-26)21(27)25(2)3)22-13-19-23-16-7-5-6-8-18(16)28-19/h5-8,14,22H,4,9-13H2,1-3H3
• InChIKey: YOJRGXZWYGPIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-propyl-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): 0.5924163
• LogD (pH = 7.4): 2.3265526
• Log P: 3.0574725
• 摩尔折射率: 123.3594 cm^3
• 极化性: 43.840645 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: 2.13
• LOG S: -5.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4