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

• ChemBase编号: 363519
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1scc(n1)c1ccccc1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C26H29N5O2S/c1-30(16-20-9-6-14-33-20)26(32)25-21-15-19(10-11-23(21)31(2)29-25)27-13-12-24-28-22(17-34-24)18-7-4-3-5-8-18/h3-9,14,17,19,27H,10-13,15-16H2,1-2H3
• InChIKey: VPZPJBSFCAAUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-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: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-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): 0.5916762
• LogD (pH = 7.4): 1.7502663
• Log P: 3.751517
• 摩尔折射率: 144.6916 cm^3
• 极化性: 51.799847 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.26
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8