{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 578811
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c2c(CNCc3cc(Cn4nccc4)c(cc3)OC)cccn2)cncc1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNCc1cccnc1n1ccnc1
• InChI: InChI=1S/C21H22N6O/c1-28-20-6-5-17(12-19(20)15-27-10-3-8-25-27)13-23-14-18-4-2-7-24-21(18)26-11-9-22-16-26/h2-12,16,23H,13-15H2,1H3
• InChIKey: KZBMSUVABNROFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {[2-(imidazol-1-yl)pyridin-3-yl]methyl}({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[2-(1H-imidazol-1-yl)-3-pyridinyl]-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.000031
• LogD (pH = 7.4): 0.9809644
• Log P: 2.3906794
• 摩尔折射率: 130.0028 cm^3
• 极化性: 41.32343 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.09
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7