2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 369389
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(n(n1)CC(=O)O)Cn1c(c(nc1)C)C)C1(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1cnc(c1C)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-14(2)23(12-20-13)10-16-21-18(22-24(16)11-17(25)26)19(8-9-19)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,25,26)
• InChIKey: ZZCLPAOXIHRFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(4,5-dimethylimidazol-1-yl)methyl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.740517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93707687
• LogD (pH = 7.4): 0.4579837
• Log P: 0.9578973
• 摩尔折射率: 118.8664 cm^3
• 极化性: 36.473316 Å^3
• 极化表面积: 85.83 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: 2.07
• LOG S: -3.13
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6