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

• ChemBase编号: 565069
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c(O)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1O)CN1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-18(14-24-10-4-5-11-24)21-22-19(23)15-7-6-12-25(13-15)20(27)16-8-2-3-9-17(16)26/h2-3,8-9,15,26H,4-7,10-14H2,1H3
• InChIKey: OGGNQHFWDLXOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.205042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20270963
• LogD (pH = 7.4): 1.5145376
• Log P: 1.4695673
• 摩尔折射率: 106.472 cm^3
• 极化性: 39.54852 Å^3
• 极化表面积: 74.49 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: 1.09
• LOG S: -2.25
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4