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

• ChemBase编号: 754615
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c(O)cccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1O)Cn1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-23-17(13-25-11-5-9-20-25)21-22-18(23)14-6-4-10-24(12-14)19(27)15-7-2-3-8-16(15)26/h2-3,5,7-9,11,14,26H,4,6,10,12-13H2,1H3
• InChIKey: DCZCYEMMRQWFNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.175655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5354086
• LogD (pH = 7.4): 1.469816
• Log P: 1.5366013
• 摩尔折射率: 113.9043 cm^3
• 极化性: 37.732193 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: 0.49
• LOG S: -1.71
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4