N-{2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridin-3-amine

• ChemBase编号: 619483
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2c(ncn2CCNc2cnccc2)c2ccccc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1n(CCNc2cccnc2)cnc1c1ccccc1)C
• InChI: InChI=1S/C22H24N6/c1-3-28-15-20(17(2)26-28)22-21(18-8-5-4-6-9-18)25-16-27(22)13-12-24-19-10-7-11-23-14-19/h4-11,14-16,24H,3,12-13H2,1-2H3
• InChIKey: MGYWKXHDRGGUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridin-3-amine
• IUPAC传统名: N-{2-[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}pyridin-3-amine
• 别名: N-{2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2548537
• LogD (pH = 7.4): 2.6445334
• Log P: 2.6516187
• 摩尔折射率: 124.0568 cm^3
• 极化性: 44.73221 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.72
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7