4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 671557
• 分子式: C14H17ClN4O
• 平均质量: 292.76398
• 单一同位素质量: 292.10908886
• SMILES: c1(C(=O)N(Cc2nc(cc(c2)C)C)C)n(ncc1Cl)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C14H17ClN4O/c1-9-5-10(2)17-11(6-9)8-18(3)14(20)13-12(15)7-16-19(13)4/h5-7H,8H2,1-4H3
• InChIKey: XCUHAKSEERAHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0992217
• LogD (pH = 7.4): 1.449185
• Log P: 1.4562082
• 摩尔折射率: 90.0817 cm^3
• 极化性: 29.591139 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -0.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3