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

• ChemBase编号: 603862
• 分子式: C20H27ClN4OS
• 平均质量: 406.97258
• 单一同位素质量: 406.15941018
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H27ClN4OS/c1-24-17-8-6-14(22-13-15-7-9-18(21)27-15)12-16(17)19(23-24)20(26)25-10-4-2-3-5-11-25/h7,9,14,22H,2-6,8,10-13H2,1H3
• InChIKey: VSLOJYRHNCMANC-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-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-[(5-chloro-2-thienyl)methyl]-1-methyl-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): 1.0038706
• LogD (pH = 7.4): 2.5914176
• Log P: 3.9426064
• 摩尔折射率: 121.2867 cm^3
• 极化性: 42.107525 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4