2-[3-(3-fluorophenoxymethyl)-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 418088
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(c2n(nc3c2CCCC3)C)nc(nn1CCO)COc1cc(F)ccc1
• Canonical SMILES: OCCn1nc(nc1c1n(C)nc2c1CCCC2)COc1cccc(c1)F
• InChI: InChI=1S/C19H22FN5O2/c1-24-18(15-7-2-3-8-16(15)22-24)19-21-17(23-25(19)9-10-26)12-27-14-6-4-5-13(20)11-14/h4-6,11,26H,2-3,7-10,12H2,1H3
• InChIKey: KDBYLIJRHOVQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenoxymethyl)-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(3-fluorophenoxymethyl)-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.379333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.697184
• LogD (pH = 7.4): 2.6973262
• Log P: 2.697328
• 摩尔折射率: 132.1716 cm^3
• 极化性: 37.60474 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 6