2-{5-[(dimethylamino)(3-fluorophenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 416357
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(nc(nn1CCO)c1oc(cc1)C)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: OCCn1nc(nc1C(c1cccc(c1)F)N(C)C)c1ccc(o1)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-7-8-15(25-12)17-20-18(23(21-17)9-10-24)16(22(2)3)13-5-4-6-14(19)11-13/h4-8,11,16,24H,9-10H2,1-3H3
• InChIKey: CDKCSCLOHGJGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(dimethylamino)(3-fluorophenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(dimethylamino)(3-fluorophenyl)methyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[(dimethylamino)(3-fluorophenyl)methyl]-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.3823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7807493
• LogD (pH = 7.4): 2.6568208
• Log P: 2.6945617
• 摩尔折射率: 115.8235 cm^3
• 极化性: 35.707947 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.93
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6