({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 454437
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(cc1)OCCn1cncc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C18H23N5O/c1-21(13-17-11-20-22(2)14-17)12-16-3-5-18(6-4-16)24-10-9-23-8-7-19-15-23/h3-8,11,14-15H,9-10,12-13H2,1-2H3
• InChIKey: XUHGFPUXKVRMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• LogD (pH = 5.5): -0.99619514
• LogD (pH = 7.4): 1.2001394
• Log P: 1.8162314
• 摩尔折射率: 106.5204 cm^3
• 极化性: 36.222256 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.29
• LOG S: -1.67
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0