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

• ChemBase编号: 753841
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(O)ccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H22N6O2/c1-23-17(12-24-10-7-20-13-24)21-22-18(23)14-5-8-25(9-6-14)19(27)15-3-2-4-16(26)11-15/h2-4,7,10-11,13-14,26H,5-6,8-9,12H2,1H3
• InChIKey: HVWSUNSTSBOZFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.821927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11764648
• LogD (pH = 7.4): 0.3311741
• Log P: 0.4080398
• 摩尔折射率: 103.0064 cm^3
• 极化性: 37.7364 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: -0.28
• LOG S: -2.36
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4