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

• ChemBase编号: 678135
• 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(c1ncnn1CC)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H22N6O2/c1-4-14(17-19-11-20-24(17)5-2)21-18(25)16-10-15(22-23-16)12-7-6-8-13(9-12)26-3/h6-11,14H,4-5H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: ZGJLLSJJVKTTRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.350134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.134111
• LogD (pH = 7.4): 2.1295004
• Log P: 2.1342263
• 摩尔折射率: 110.609 cm^3
• 极化性: 38.089947 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