(4-methyl-5-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 729233
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(nnc1CO)C1CCN(Cc2n(ccn2)CCC)CC1)C
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C16H26N6O/c1-3-7-22-10-6-17-14(22)11-21-8-4-13(5-9-21)16-19-18-15(12-23)20(16)2/h6,10,13,23H,3-5,7-9,11-12H2,1-2H3
• InChIKey: MWYAMGYDCBPMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{1-[(1-propylimidazol-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-methyl-5-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6626137
• LogD (pH = 7.4): -0.35023528
• Log P: -0.1843166
• 摩尔折射率: 91.4993 cm^3
• 极化性: 34.11491 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.08
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6