3-(azepane-1-carbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 686846
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1scc(n1)c1ccccc1)CC2)C)N1CCCCCC1
• InChI: InChI=1S/C26H33N5OS/c1-30-23-12-11-20(17-21(23)25(29-30)26(32)31-15-7-2-3-8-16-31)27-14-13-24-28-22(18-33-24)19-9-5-4-6-10-19/h4-6,9-10,18,20,27H,2-3,7-8,11-17H2,1H3
• InChIKey: YPWRHSNDBKNSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1018867
• LogD (pH = 7.4): 2.260457
• Log P: 4.261732
• 摩尔折射率: 144.4311 cm^3
• 极化性: 51.983944 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: 3.25
• LOG S: -6.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6