3-(azepane-1-carbonyl)-1-methyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 762882
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCSCC1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCSCC1)C)N1CCCCCC1
• InChI: InChI=1S/C19H30N4OS/c1-21-17-7-6-15(22-10-12-25-13-11-22)14-16(17)18(20-21)19(24)23-8-4-2-3-5-9-23/h15H,2-14H2,1H3
• InChIKey: SGMVZXDTTPOLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-5-(4-thiomorpholinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06365078
• LogD (pH = 7.4): 1.778821
• Log P: 2.279418
• 摩尔折射率: 116.4743 cm^3
• 极化性: 39.768616 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2