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

• ChemBase编号: 741553
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)CNC(=O)c1nn(cc1Cl)C)C
• InChI: InChI=1S/C16H21ClN4O/c1-11-5-7-12(8-6-11)14(20(2)3)9-18-16(22)15-13(17)10-21(4)19-15/h5-8,10,14H,9H2,1-4H3,(H,18,22)
• InChIKey: ADRBKJKQZOJZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.371026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.053080305
• LogD (pH = 7.4): 1.824092
• Log P: 2.7816234
• 摩尔折射率: 100.7124 cm^3
• 极化性: 33.905685 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5