4-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 542714
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1ccc(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1nn(cc1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C19H19ClN4O2/c1-23-13-17(20)18(22-23)19(25)24(12-15-7-9-21-10-8-15)11-14-3-5-16(26-2)6-4-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: QTGBUDDDLAGHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(4-methoxybenzyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6529987
• LogD (pH = 7.4): 2.7609763
• Log P: 2.762596
• 摩尔折射率: 111.7975 cm^3
• 极化性: 38.15453 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.95
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6