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

• ChemBase编号: 508071
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(c1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H22N6O2/c1-4-8-24-11-19-23-17(24)12(2)20-18(25)16-10-15(21-22-16)13-6-5-7-14(9-13)26-3/h5-7,9-12H,4,8H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: UQIUDXCWPDTASZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3503685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5374519
• LogD (pH = 7.4): 1.5329161
• Log P: 1.5376402
• 摩尔折射率: 100.5992 cm^3
• 极化性: 38.098755 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7