N-[(2-chloropyridin-3-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 722026
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-22(11-13-6-5-9-20-17(13)19)18(24)14-10-21-23(12-14)15-7-3-4-8-16(15)25-2/h3-10,12H,11H2,1-2H3
• InChIKey: HTIDEDKKNPZAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.56

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5303922
• LogD (pH = 7.4): 2.530408
• Log P: 2.5304081
• 摩尔折射率: 98.0765 cm^3
• 极化性: 37.08162 Å^3
• 极化表面积: 60.25 Å^2