1-ethyl-3-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 668949
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC1NCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1CCCN1)CC(C)C
• InChI: InChI=1S/C15H26N4O/c1-4-19-14(9-13(18-19)8-11(2)3)15(20)17-10-12-6-5-7-16-12/h9,11-12,16H,4-8,10H2,1-3H3,(H,17,20)
• InChIKey: NQMHLZYFVAKUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-(2-pyrrolidinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8187082
• LogD (pH = 7.4): -1.4829727
• Log P: 1.4168862
• 摩尔折射率: 91.8662 cm^3
• 极化性: 30.870663 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.06
• LOG S: -2.14
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6