N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 697314
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H19N5O/c1-4-5-11-7-12(19-18-11)14(20)15-8-13-16-9(2)6-10(3)17-13/h6-7H,4-5,8H2,1-3H3,(H,15,20)(H,18,19)
• InChIKey: JWDLWPZWVXOKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.790528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1059171
• LogD (pH = 7.4): 1.1046468
• Log P: 1.1063659
• 摩尔折射率: 77.388 cm^3
• 极化性: 28.61147 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.83
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5