N-[(2-chloropyridin-3-yl)methyl]-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 715894
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-23(11-13-6-4-8-20-17(13)19)18(24)16-10-15(21-22-16)12-5-3-7-14(9-12)25-2/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: ZGARGXLNSQSGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-5-(3-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.33061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7017603
• LogD (pH = 7.4): 2.696909
• Log P: 2.7018504
• 摩尔折射率: 98.0439 cm^3
• 极化性: 37.750244 Å^3
• 极化表面积: 71.11 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: 0.96
• LOG S: -2.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5