N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 334407
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-10(2)20-9-13(7-18-20)15(21)17-8-14-11(3)6-12(4)19-16(14)22-5/h6-7,9-10H,8H2,1-5H3,(H,17,21)
• InChIKey: XYEZXWSFWZIVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.742329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8106436
• LogD (pH = 7.4): 1.8368391
• Log P: 1.8371837
• 摩尔折射率: 96.969 cm^3
• 极化性: 32.017548 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.22
• LOG S: -3.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5