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

• ChemBase编号: 541984
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C14H22N6O/c1-5-6-12-11(7-15-17-12)14(21)19(4)8-13-18-16-9-20(13)10(2)3/h7,9-10H,5-6,8H2,1-4H3,(H,15,17)
• InChIKey: ZTSCBNUSCAIGSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.450364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5674118
• LogD (pH = 7.4): 0.56763214
• Log P: 0.56767386
• 摩尔折射率: 83.6113 cm^3
• 极化性: 30.108217 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.89
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6