2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 702251
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(O)cccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1O)Cn1cncc1
• InChI: InChI=1S/C19H22N6O2/c1-23-17(12-24-11-8-20-13-24)21-22-18(23)14-6-9-25(10-7-14)19(27)15-4-2-3-5-16(15)26/h2-5,8,11,13-14,26H,6-7,9-10,12H2,1H3
• InChIKey: JNAJGOLIIJEYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• 别名: 2-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.1913595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.531653
• LogD (pH = 7.4): 0.93061835
• Log P: 0.9000608
• 摩尔折射率: 103.0064 cm^3
• 极化性: 37.738388 Å^3
• 极化表面积: 89.07 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.66
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4