1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 548846
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C17H29N3OS/c1-5-20-16(10-15(18-20)9-13(2)3)17(21)19-8-6-7-14(11-19)12-22-4/h10,13-14H,5-9,11-12H2,1-4H3
• InChIKey: OYSJBFFIOWQWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-[(methylthio)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9979177
• LogD (pH = 7.4): 2.9979959
• Log P: 2.9979968
• 摩尔折射率: 105.9504 cm^3
• 极化性: 36.08571 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6