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

• ChemBase编号: 790794
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccc(cc2)O)CC1)C)Cn1nccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-23-17(13-25-10-2-9-20-25)21-22-18(23)14-7-11-24(12-8-14)19(27)15-3-5-16(26)6-4-15/h2-6,9-10,14,26H,7-8,11-13H2,1H3
• InChIKey: CZSSOFBSYFNDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 4-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• 别名: 4-({4-[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: 8.462137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7299332
• LogD (pH = 7.4): 0.69483495
• Log P: 0.7306938
• 摩尔折射率: 114.0583 cm^3
• 极化性: 37.72968 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: 0.08
• LOG S: -2.67
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4