4-chloro-1-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 361297
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)C(C)C)c(cn(n1)C)Cl
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1nn(cc1Cl)C)C(C)C
• InChI: InChI=1S/C16H20ClN3O/c1-11(2)20(9-13-7-5-6-12(3)8-13)16(21)15-14(17)10-19(4)18-15/h5-8,10-11H,9H2,1-4H3
• InChIKey: YAFZHSDGGARCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-isopropyl-1-methyl-N-[(3-methylphenyl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N-isopropyl-1-methyl-N-(3-methylbenzyl)-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.42
• 极化表面积: 38.13 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7002707
• LogD (pH = 7.4): 3.700271
• Log P: 3.700271
• 摩尔折射率: 97.0872 cm^3
• 极化性: 32.377502 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4