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

• ChemBase编号: 555740
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H19N7O/c1-3-22-10-17-20-14(22)6-7-16-15(23)12-9-11(18-19-12)13-5-4-8-21(13)2/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,23)(H,18,19)
• InChIKey: FXKWRCGCATYSAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06436979
• LogD (pH = 7.4): 0.06015634
• Log P: 0.064598925
• 摩尔折射率: 89.3505 cm^3
• 极化性: 33.20891 Å^3
• 极化表面积: 93.42 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: 2
• Log P: 0.6
• LOG S: -2.0
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6