N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 587306
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-10-17-14(21-18-10)8-16-15(22)13-7-11(19-20-13)9-23-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3,(H,16,22)(H,19,20)(H,17,18,21)
• InChIKey: DNONTMHBABKESL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.773175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1541312
• LogD (pH = 7.4): 1.1370076
• Log P: 1.154693
• 摩尔折射率: 85.7273 cm^3
• 极化性: 31.261667 Å^3
• 极化表面积: 108.58 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: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.32
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6