4-chloro-1-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 403581
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: c1(C(=O)NC2(CC2)Cc2c(C)cccc2)n(ncc1Cl)C
• Canonical SMILES: Cc1ccccc1CC1(CC1)NC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C16H18ClN3O/c1-11-5-3-4-6-12(11)9-16(7-8-16)19-15(21)14-13(17)10-18-20(14)2/h3-6,10H,7-9H2,1-2H3,(H,19,21)
• InChIKey: QTNRQQZMXBYTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[1-(2-methylbenzyl)cyclopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.559927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.915355
• LogD (pH = 7.4): 2.9153566
• Log P: 2.915357
• 摩尔折射率: 95.1284 cm^3
• 极化性: 31.657082 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4