2-[(1S)-1-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl]-3-methylpyridine

• ChemBase编号: 540707
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(c2cn(nc2)CC)c(nc1)c1ccccc1)[C@H](c1ncccc1C)C
• Canonical SMILES: CCn1ncc(c1)c1c(ncn1[C@H](c1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-4-26-14-19(13-25-26)22-21(18-10-6-5-7-11-18)24-15-27(22)17(3)20-16(2)9-8-12-23-20/h5-15,17H,4H2,1-3H3/t17-/m0/s1
• InChIKey: OOUOVUGZBYKTOY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S)-1-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl]-3-methylpyridine
• IUPAC传统名: 2-[(1S)-1-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-3-methylpyridine
• 别名: 2-{(1S)-1-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8297422
• LogD (pH = 7.4): 4.128991
• Log P: 4.13388
• 摩尔折射率: 118.808 cm^3
• 极化性: 43.62403 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.44
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5