2-[1-(2-fluorophenyl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 565117
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1n[nH]c2c1CCCC2)c1c(F)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1n[nH]c2c1CCCC2)c1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c20-13-6-2-4-8-16(13)26-19(22-18(25-26)11-17(21)27)10-9-15-12-5-1-3-7-14(12)23-24-15/h2,4,6,8H,1,3,5,7,9-11H2,(H2,21,27)(H,23,24)
• InChIKey: NXXVYOVWOIPEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-fluorophenyl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-fluorophenyl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-fluorophenyl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.06
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.55

JChem

• 摩尔折射率: 101.1418 cm^3
• 极化性: 37.51552 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.852083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.792673
• LogD (pH = 7.4): 2.7947195
• Log P: 2.7947457