2-(3-methyl-5-{2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 709508
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(nc(n1)C)c1cc2[nH]c(=O)n(c2cc1)[C@H]1CC[C@@H](CC1)O)CC(=O)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)c1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C18H21N5O4/c1-10-19-17(22(21-10)9-16(25)26)11-2-7-15-14(8-11)20-18(27)23(15)12-3-5-13(24)6-4-12/h2,7-8,12-13,24H,3-6,9H2,1H3,(H,20,27)(H,25,26)/t12-,13-
• InChIKey: YPNSVRXKGMQLNV-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-{2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (3-methyl-5-{2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-5-yl}-1,2,4-triazol-1-yl)acetic acid
• 别名: {5-[1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3582783
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.45035028
• LogD (pH = 7.4): -1.7704746
• Log P: 1.5078069
• 摩尔折射率: 119.6825 cm^3
• 极化性: 36.92745 Å^3
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.6
• 极化表面积: 126.03 Å^2
• 可自由旋转的化学键: 4