N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 358087
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-16(20-17(19-12)13-7-5-4-6-8-13)18(24)23(2)10-14-9-15(11-25-3)22-21-14/h4-9H,10-11H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: PTBBMDKYYQJSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.541659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6626312
• LogD (pH = 7.4): 1.6685014
• Log P: 1.668857
• 摩尔折射率: 106.9863 cm^3
• 极化性: 36.4678 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: 1.11
• LOG S: -2.62
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6