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

• ChemBase编号: 355248
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-14(2)24-12-16(10-21-24)18(25)19-11-17-22-20-13-23(17)9-8-15-6-4-3-5-7-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,19,25)
• InChIKey: SMSNUKUWIQCATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2042034
• LogD (pH = 7.4): 1.2043313
• Log P: 1.2043335
• 摩尔折射率: 109.4788 cm^3
• 极化性: 35.917202 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7