N-cycloheptyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 838987
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCCCC1)C)N1CCSCC1
• InChI: InChI=1S/C20H32N4OS/c1-23-18-9-8-16(21-15-6-4-2-3-5-7-15)14-17(18)19(22-23)20(25)24-10-12-26-13-11-24/h15-16,21H,2-14H2,1H3
• InChIKey: LKQWHSSSAQCANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cycloheptyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cycloheptyl-1-methyl-3-(4-thiomorpholinylcarbonyl)-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): -0.3811984
• LogD (pH = 7.4): 0.19329914
• Log P: 2.8452744
• 摩尔折射率: 120.0518 cm^3
• 极化性: 41.60873 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3