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

• ChemBase编号: 795101
• 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)CC)C(=O)NC(c1n(cnn1)C(C)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1nncn1C(C)C)C)C
• InChI: InChI=1S/C14H22N6O/c1-6-20-12(7-10(4)18-20)14(21)16-11(5)13-17-15-8-19(13)9(2)3/h7-9,11H,6H2,1-5H3,(H,16,21)
• InChIKey: FLJMOWXLUFXIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.362064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16792145
• LogD (pH = 7.4): 0.16813983
• Log P: 0.16814266
• 摩尔折射率: 93.8227 cm^3
• 极化性: 30.031654 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -4.38
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3