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

• ChemBase编号: 490818
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: n1(ncc(c1)CN(C(=O)c1ncc(cc1)Cl)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-22(18(24)17-7-6-14(19)10-20-17)11-13-9-21-23(12-13)15-4-3-5-16(8-15)25-2/h3-10,12H,11H2,1-2H3
• InChIKey: PXRRDDBIRCXBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpyridine-2-carboxamide
• 别名: 5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6960497
• LogD (pH = 7.4): 2.6960807
• Log P: 2.6960812
• 摩尔折射率: 96.6432 cm^3
• 极化性: 37.031464 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.85
• LOG S: -3.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5