2-[1-butyl-5-(5-fluoro-1,3-dimethyl-1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 793873
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c2n(c3c(c2C)cc(cc3)F)C)nc(nn1CCCC)CC(=O)N
• Canonical SMILES: CCCCn1nc(nc1c1c(C)c2c(n1C)ccc(c2)F)CC(=O)N
• InChI: InChI=1S/C18H22FN5O/c1-4-5-8-24-18(21-16(22-24)10-15(20)25)17-11(2)13-9-12(19)6-7-14(13)23(17)3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,25)
• InChIKey: OGAASJZBCLGHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-butyl-5-(5-fluoro-1,3-dimethyl-1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-butyl-5-(5-fluoro-1,3-dimethylindol-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-butyl-5-(5-fluoro-1,3-dimethyl-1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.764993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4174547
• LogD (pH = 7.4): 3.4174676
• Log P: 3.4174676
• 摩尔折射率: 117.0197 cm^3
• 极化性: 37.070213 Å^3
• 极化表面积: 78.73 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: 1
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 6