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

• ChemBase编号: 774439
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)24-11-19-23-17(24)13(3)20-18(25)16-9-14(21-22-16)10-26-15-7-5-4-6-8-15/h4-9,11-13H,10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: WZQMIMWOBJQWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5087273
• LogD (pH = 7.4): 1.5006086
• Log P: 1.5089407
• 摩尔折射率: 99.9704 cm^3
• 极化性: 36.769222 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: 0.54
• LOG S: -2.25
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7