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

• ChemBase编号: 508552
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H22N6O/c1-5-20-9-16-17-13(20)6-7-15-14(21)12-8-11(10(2)3)18-19(12)4/h8-10H,5-7H2,1-4H3,(H,15,21)
• InChIKey: LIZYPEPIDMQINP-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]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.427988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30629158
• LogD (pH = 7.4): 0.30652726
• Log P: 0.3065303
• 摩尔折射率: 94.0622 cm^3
• 极化性: 30.03247 Å^3
• 极化表面积: 77.63 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: -0.04
• LOG S: -2.59
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6