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

• ChemBase编号: 427324
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1ncccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccccn1)CC(C)C
• InChI: InChI=1S/C16H22N4O/c1-4-20-15(10-14(19-20)9-12(2)3)16(21)18-11-13-7-5-6-8-17-13/h5-8,10,12H,4,9,11H2,1-3H3,(H,18,21)
• InChIKey: WXWARZXDIOXYBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.264041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8859473
• LogD (pH = 7.4): 1.9037653
• Log P: 1.9039977
• 摩尔折射率: 93.8641 cm^3
• 极化性: 31.398506 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.6
• LOG S: -1.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6