N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 565442
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(n2nccc2)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccccc1n1cccn1)C
• InChI: InChI=1S/C17H19N5O2/c1-21(11-13-10-14(12-24-2)20-19-13)17(23)15-6-3-4-7-16(15)22-9-5-8-18-22/h3-10H,11-12H2,1-2H3,(H,19,20)
• InChIKey: OLCGKSVYDOQLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(pyrazol-1-yl)benzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.775921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2628692
• LogD (pH = 7.4): 1.2629446
• Log P: 1.2629637
• 摩尔折射率: 92.5139 cm^3
• 极化性: 34.699387 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.37
• LOG S: -1.89
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6