2-{3-cyclopentyl-5-[1-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 355157
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(nn1CC(=O)O)C1CCCC1)C(n1c(=O)c2c(nc1)cccc2)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C(n1cnc2c(c1=O)cccc2)C)C1CCCC1
• InChI: InChI=1S/C19H21N5O3/c1-12(23-11-20-15-9-5-4-8-14(15)19(23)27)18-21-17(13-6-2-3-7-13)22-24(18)10-16(25)26/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3,(H,25,26)
• InChIKey: FYMQJQARBAATED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[1-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopentyl-5-[1-(4-oxoquinazolin-3-yl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopentyl-5-[1-(4-oxoquinazolin-3(4H)-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5040698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40870956
• LogD (pH = 7.4): -0.9388011
• Log P: 2.1239862
• 摩尔折射率: 111.6173 cm^3
• 极化性: 36.84014 Å^3
• 极化表面积: 100.68 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 5