4-chloro-N-[(4-hydroxyphenyl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 791815
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1nn(c(c1Cl)C)C)Cc1cccnc1
• InChI: InChI=1S/C19H19ClN4O2/c1-13-17(20)18(22-23(13)2)19(26)24(12-15-4-3-9-21-10-15)11-14-5-7-16(25)8-6-14/h3-10,25H,11-12H2,1-2H3
• InChIKey: RFHGWRNWPHAKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-hydroxyphenyl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(4-hydroxyphenyl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(4-hydroxybenzyl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7439675
• LogD (pH = 7.4): 2.8117492
• Log P: 2.8162632
• 摩尔折射率: 112.4649 cm^3
• 极化性: 38.006214 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.38
• LOG S: -1.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5