N-benzyl-N,1-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 356931
• 分子式: C27H29N5OS
• 平均质量: 471.61706
• 单一同位素质量: 471.20928157
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C27H29N5OS/c1-31(17-19-9-5-3-6-10-19)27(33)26-22-15-21(13-14-24(22)32(2)30-26)28-16-25-29-23(18-34-25)20-11-7-4-8-12-20/h3-12,18,21,28H,13-17H2,1-2H3
• InChIKey: QNEYSMTUJNRBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-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): 2.0588107
• LogD (pH = 7.4): 3.7891958
• Log P: 4.4542575
• 摩尔折射率: 147.6013 cm^3
• 极化性: 53.187744 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -7.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7