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

• ChemBase编号: 422783
• 分子式: C21H29ClN4OS
• 平均质量: 420.99916
• 单一同位素质量: 420.17506025
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H29ClN4OS/c1-2-26-18-9-7-15(23-14-16-8-10-19(22)28-16)13-17(18)20(24-26)21(27)25-11-5-3-4-6-12-25/h8,10,15,23H,2-7,9,11-14H2,1H3
• InChIKey: HSLCPRAAJUIJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.36143
• LogD (pH = 7.4): 2.949636
• Log P: 4.2994146
• 摩尔折射率: 126.0353 cm^3
• 极化性: 43.942696 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4