N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 527049
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(N(Cc1n[nH]c(c1)COC)C)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cccc(c1)c1cn[nH]c1)C
• InChI: InChI=1S/C17H19N5O2/c1-22(10-15-7-16(11-24-2)21-20-15)17(23)13-5-3-4-12(6-13)14-8-18-19-9-14/h3-9H,10-11H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: MBVZUJLCXMWHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.775187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1284335
• LogD (pH = 7.4): 1.128535
• Log P: 1.1285545
• 摩尔折射率: 92.9758 cm^3
• 极化性: 35.3674 Å^3
• 极化表面积: 86.9 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: 0.11
• LOG S: -2.98
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6