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

• ChemBase编号: 684507
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C13H20N6O/c1-4-18-9-15-17-12(18)5-6-14-13(20)11-7-16-19(8-11)10(2)3/h7-10H,4-6H2,1-3H3,(H,14,20)
• InChIKey: OKUWPUFTLYZMQS-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.412358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21515422
• LogD (pH = 7.4): -0.2149827
• Log P: -0.21498014
• 摩尔折射率: 89.5592 cm^3
• 极化性: 28.276098 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: 0.12
• LOG S: -2.63
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6