(1H-imidazol-2-ylmethyl)({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 860036
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(Cc1ncc[nH]1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H20N6O/c1-21(10-16-18-5-6-19-16)8-13-3-4-15(23-2)14(7-13)9-22-12-17-11-20-22/h3-7,11-12H,8-10H2,1-2H3,(H,18,19)
• InChIKey: DAHCAEOCRSLMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: (1H-imidazol-2-ylmethyl)[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]methylamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.618473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24886084
• LogD (pH = 7.4): 0.81065756
• Log P: 0.9019544
• 摩尔折射率: 100.6484 cm^3
• 极化性: 33.582333 Å^3
• 极化表面积: 71.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.91
• 极化表面积: 71.86 Å^2