(1S)-3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-phenylpropan-1-ol

• ChemBase编号: 646152
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CC[C@@H](c1ccccc1)O
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C21H22FN3O/c22-17-8-4-7-16(13-17)21-23-18-9-11-25(14-19(18)24-21)12-10-20(26)15-5-2-1-3-6-15/h1-8,13,20,26H,9-12,14H2,(H,23,24)/t20-/m0/s1
• InChIKey: JJBZSZZEOHGYCA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-phenylpropan-1-ol
• IUPAC传统名: (1S)-3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-phenylpropan-1-ol
• 别名: (1S)-3-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 12.16919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.997141
• LogD (pH = 7.4): 2.6010969
• Log P: 2.9304028
• 摩尔折射率: 111.0893 cm^3
• 极化性: 39.032215 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.74
• LOG S: -3.09
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5