3-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-4H-1,2,4-triazole

• ChemBase编号: 638443
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(Cc1n(cnn1)C(C)C)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H21FN6/c1-12(2)25-11-20-23-17(25)10-24-7-6-15-16(9-24)22-18(21-15)13-4-3-5-14(19)8-13/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: RLUYIXWKJVHGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-4H-1,2,4-triazole
• IUPAC传统名: 3-{[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-isopropyl-1,2,4-triazole
• 别名: 2-(3-fluorophenyl)-5-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.17122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4520887
• LogD (pH = 7.4): 1.4463338
• Log P: 1.4920818
• 摩尔折射率: 106.8235 cm^3
• 极化性: 36.117027 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.66
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4