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

• ChemBase编号: 479690
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H18N6O/c1-4-5-9-6-10(18(3)17-9)12(19)13-7-11-14-8(2)15-16-11/h6H,4-5,7H2,1-3H3,(H,13,19)(H,14,15,16)
• InChIKey: QFMIOYKDWVKLQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5427999
• LogD (pH = 7.4): 0.53389686
• Log P: 0.5433469
• 摩尔折射率: 84.0589 cm^3
• 极化性: 26.36176 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.06
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5