N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propylpyridine-4-carboxamide

• ChemBase编号: 830267
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncc(c1)CN(C(=O)c1cc(ncc1)CCC)C)c1cc(OC)ccc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C21H24N4O2/c1-4-6-18-11-17(9-10-22-18)21(26)24(2)14-16-13-23-25(15-16)19-7-5-8-20(12-19)27-3/h5,7-13,15H,4,6,14H2,1-3H3
• InChIKey: YQMTUYYWNDBYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-propylpyridine-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propylisonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9733343
• LogD (pH = 7.4): 2.982542
• Log P: 2.9826608
• 摩尔折射率: 106.0298 cm^3
• 极化性: 40.579082 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7