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

• ChemBase编号: 425820
• 分子式: C27H35N5OS
• 平均质量: 477.6647
• 单一同位素质量: 477.25623177
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1scc(n1)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H35N5OS/c1-2-32-24-13-12-21(18-22(24)26(30-32)27(33)31-16-8-3-4-9-17-31)28-15-14-25-29-23(19-34-25)20-10-6-5-7-11-20/h5-7,10-11,19,21,28H,2-4,8-9,12-18H2,1H3
• InChIKey: JZRUELMOSPIEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-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-ethyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-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): 1.4589567
• LogD (pH = 7.4): 2.6186812
• Log P: 4.6185403
• 摩尔折射率: 149.1797 cm^3
• 极化性: 53.82685 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: 3.78
• LOG S: -7.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6