N,1,3,5-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 725979
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(c(nn(c1C)C)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C13H19N5O/c1-8-6-14-11(15-8)7-17(4)13(19)12-9(2)16-18(5)10(12)3/h6H,7H2,1-5H3,(H,14,15)
• InChIKey: FKJVMRMEGAGTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3,5-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1,3,5-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: N,1,3,5-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78822285
• LogD (pH = 7.4): -0.17864126
• Log P: -0.15943049
• 摩尔折射率: 85.0603 cm^3
• 极化性: 27.142252 Å^3
• 极化表面积: 66.81 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: 1
• Log P: -0.26
• LOG S: -2.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3