1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 414532
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(C(=O)N2C(CN3CCCC3)CCCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1CN1CCCC1)CC(C)C
• InChI: InChI=1S/C20H34N4O/c1-4-24-19(14-17(21-24)13-16(2)3)20(25)23-12-6-5-9-18(23)15-22-10-7-8-11-22/h14,16,18H,4-13,15H2,1-3H3
• InChIKey: RQJKVJJEYMPOAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26382053
• LogD (pH = 7.4): 1.3803693
• Log P: 2.8739762
• 摩尔折射率: 114.1996 cm^3
• 极化性: 39.347984 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6