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

• ChemBase编号: 423581
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)O)CC1)CN1CCCC1)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-18(14-24-10-2-3-11-24)21-22-19(23)15-8-12-25(13-9-15)20(27)16-4-6-17(26)7-5-16/h4-7,15,26H,2-3,8-14H2,1H3
• InChIKey: MGTMJPDTNBCUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• 别名: 4-({4-[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: 8.477622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60464907
• LogD (pH = 7.4): 0.73846716
• Log P: 0.7549919
• 摩尔折射率: 106.626 cm^3
• 极化性: 39.54597 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: 0.67
• LOG S: -1.89
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4