2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 559967
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(CO)CO)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: OCC(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)CO
• InChI: InChI=1S/C17H26N6O2/c24-10-15(11-25)22-6-3-13(4-7-22)17-20-19-16(23(17)14-1-2-14)9-21-8-5-18-12-21/h5,8,12-15,24-25H,1-4,6-7,9-11H2
• InChIKey: PQFBVCRXZMJMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.738379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3979564
• LogD (pH = 7.4): -2.1602216
• Log P: -1.224336
• 摩尔折射率: 95.5498 cm^3
• 极化性: 35.881565 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.88
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 7