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

• ChemBase编号: 589245
• 分子式: C28H31N5OS
• 平均质量: 485.64364
• 单一同位素质量: 485.22493164
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1scc(n1)c1ccccc1)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C28H31N5OS/c1-32(2)28(34)27-23-17-22(13-14-25(23)33(31-27)18-20-9-5-3-6-10-20)29-16-15-26-30-24(19-35-26)21-11-7-4-8-12-21/h3-12,19,22,29H,13-18H2,1-2H3
• InChIKey: IALIVRJLESKKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]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): 1.5320884
• LogD (pH = 7.4): 2.6935725
• Log P: 4.6912704
• 摩尔折射率: 152.3007 cm^3
• 极化性: 54.949043 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -7.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8