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

• ChemBase编号: 435150
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1nncn1C)C
• InChI: InChI=1S/C17H20N6O3/c1-22(9-16-21-18-11-23(16)2)17(24)13-8-12(19-20-13)10-26-15-7-5-4-6-14(15)25-3/h4-8,11H,9-10H2,1-3H3,(H,19,20)
• InChIKey: XVRNAYKFQNGPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23266086
• LogD (pH = 7.4): 0.23191135
• Log P: 0.23279822
• 摩尔折射率: 97.669 cm^3
• 极化性: 35.645786 Å^3
• 极化表面积: 98.16 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: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.29
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 7