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

• ChemBase编号: 621734
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccc(cc2)CO)CC1)C)Cn1ncnc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H23N7O2/c1-24-17(10-26-13-20-12-21-26)22-23-18(24)15-6-8-25(9-7-15)19(28)16-4-2-14(11-27)3-5-16/h2-5,12-13,15,27H,6-11H2,1H3
• InChIKey: RNOCZTCXSXSLQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41998425
• LogD (pH = 7.4): -0.41961497
• Log P: -0.41961026
• 摩尔折射率: 118.0674 cm^3
• 极化性: 38.719765 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.78
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5