3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 331078
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCSCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCSCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N4OS/c1-2-8-24-18-7-6-16(22-11-13-26-14-12-22)15-17(18)19(21-24)20(25)23-9-4-3-5-10-23/h2,16H,1,3-15H2
• InChIKey: GCJRLUZOWBGURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-piperidinylcarbonyl)-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): 0.35507208
• LogD (pH = 7.4): 2.0689328
• Log P: 2.5660992
• 摩尔折射率: 121.036 cm^3
• 极化性: 41.44578 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: 1.96
• LOG S: -4.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4