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

• ChemBase编号: 722730
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cscc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cscc1)C)N1CCCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-23-18-7-6-16(21-13-15-8-11-26-14-15)12-17(18)19(22-23)20(25)24-9-4-2-3-5-10-24/h8,11,14,16,21H,2-7,9-10,12-13H2,1H3
• InChIKey: RZDZGUPLQZCNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-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: 1
• LogD (pH = 5.5): -0.058583874
• LogD (pH = 7.4): 1.2966666
• Log P: 3.0401263
• 摩尔折射率: 117.5379 cm^3
• 极化性: 40.155922 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: 2.53
• LOG S: -4.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4