4-chloro-1,5-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 841002
• 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)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-7-4-5-9-15(12)26-19-14(8-6-10-21-19)11-22-18(25)17-16(20)13(2)24(3)23-17/h4-10H,11H2,1-3H3,(H,22,25)
• InChIKey: PVTBPKBMLKMIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1,5-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1,5-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.34556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7797787
• LogD (pH = 7.4): 3.779801
• Log P: 3.7798452
• 摩尔折射率: 112.5702 cm^3
• 极化性: 38.06416 Å^3
• 极化表面积: 69.04 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: 2.31
• LOG S: -3.88
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5