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

• ChemBase编号: 513457
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)C)N1CCCCCC1
• InChI: InChI=1S/C25H31N5OS/c1-29-22-12-11-19(26-16-23-27-21(17-32-23)18-9-5-4-6-10-18)15-20(22)24(28-29)25(31)30-13-7-2-3-8-14-30/h4-6,9-10,17,19,26H,2-3,7-8,11-16H2,1H3
• InChIKey: BVUJSJYHOJIDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 1.6292632
• LogD (pH = 7.4): 3.3596492
• Log P: 4.024719
• 摩尔折射率: 139.7317 cm^3
• 极化性: 50.2242 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5