N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(1H-pyrazol-5-yl)benzamide

• ChemBase编号: 549102
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(ncc1)C)C(NC(=O)c1ccc(c2[nH]ncc2)cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C17H19N5O2/c1-22-16(8-10-19-22)15(11-24-2)20-17(23)13-5-3-12(4-6-13)14-7-9-18-21-14/h3-10,15H,11H2,1-2H3,(H,18,21)(H,20,23)
• InChIKey: OOIGVBKPIGYBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-(2H-pyrazol-3-yl)benzamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.7801485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0038484
• LogD (pH = 7.4): 1.0040777
• Log P: 1.0040985
• 摩尔折射率: 102.8414 cm^3
• 极化性: 35.28305 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.47
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6