1-methyl-3-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 666493
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C14H18N4O/c1-10(2)12-8-13(18(3)17-12)14(19)16-9-11-6-4-5-7-15-11/h4-8,10H,9H2,1-3H3,(H,16,19)
• InChIKey: VVCRBHKALAWVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.272707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3405433
• LogD (pH = 7.4): 1.358356
• Log P: 1.3585882
• 摩尔折射率: 84.5404 cm^3
• 极化性: 27.719294 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4