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

• ChemBase编号: 838266
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n[nH]c(c2)COC)cc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-8-13(2)23(22-12)17-6-4-14(5-7-17)18(24)19-10-15-9-16(11-25-3)21-20-15/h4-9H,10-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: CPPHAFOESJBFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3688658
• LogD (pH = 7.4): 1.3701843
• Log P: 1.370219
• 摩尔折射率: 97.3584 cm^3
• 极化性: 36.376507 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: 1.6
• LOG S: -3.04
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6