(1H-imidazol-2-ylmethyl)({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 330257
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1[nH]ccn1)C)n1cccn1
• InChI: InChI=1S/C16H19N5O/c1-20(12-16-17-7-8-18-16)11-13-10-14(22-2)4-5-15(13)21-9-3-6-19-21/h3-10H,11-12H2,1-2H3,(H,17,18)
• InChIKey: KXKWQYPBOHHQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl})methylamine
• 别名: (1H-imidazol-2-ylmethyl)[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38956505
• LogD (pH = 7.4): 1.4343966
• Log P: 1.5219594
• 摩尔折射率: 86.32 cm^3
• 极化性: 33.377254 Å^3
• 极化表面积: 58.97 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: 1.87
• LOG S: -1.96
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6