3-cyclopropyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 645060
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C13H17N5O/c1-17(7-9-6-14-18(2)8-9)13(19)12-5-11(15-16-12)10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: JMYJYNRFXYSHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5587255
• LogD (pH = 7.4): 0.5567346
• Log P: 0.55892295
• 摩尔折射率: 84.0014 cm^3
• 极化性: 26.567146 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -3.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4