3-(azepane-1-carbonyl)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 485875
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)Cc1cscc1
• InChI: InChI=1S/C21H30N4OS/c1-23(14-16-9-12-27-15-16)17-7-8-19-18(13-17)20(22-24(19)2)21(26)25-10-5-3-4-6-11-25/h9,12,15,17H,3-8,10-11,13-14H2,1-2H3
• InChIKey: FTWLWJMJCSRMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N,1-dimethyl-N-(3-thienylmethyl)-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: 0
• LogD (pH = 5.5): 0.31403935
• LogD (pH = 7.4): 1.9767238
• Log P: 3.4231744
• 摩尔折射率: 122.8326 cm^3
• 极化性: 41.99485 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.0
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4