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

• ChemBase编号: 328771
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1nncn1C
• InChI: InChI=1S/C16H18N6O2/c1-21(9-15-20-17-11-22(15)2)16(23)14-8-12(18-19-14)10-24-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,18,19)
• InChIKey: AIEQHTBEXLSWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39033213
• LogD (pH = 7.4): 0.3895827
• Log P: 0.3904695
• 摩尔折射率: 91.2058 cm^3
• 极化性: 33.101257 Å^3
• 极化表面积: 88.93 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: 1
• Log P: -0.78
• LOG S: -2.22
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6