1-methyl-4-[3-(oxolan-3-yl)-5-(1H-pyrrol-3-yl)-1H-1,2,4-triazol-1-yl]piperidine

• ChemBase编号: 545838
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(n(nc1C1COCC1)C1CCN(CC1)C)c1c[nH]cc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1c[nH]cc1)C1COCC1
• InChI: InChI=1S/C16H23N5O/c1-20-7-3-14(4-8-20)21-16(12-2-6-17-10-12)18-15(19-21)13-5-9-22-11-13/h2,6,10,13-14,17H,3-5,7-9,11H2,1H3
• InChIKey: KMSMODGUBMUXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(oxolan-3-yl)-5-(1H-pyrrol-3-yl)-1H-1,2,4-triazol-1-yl]piperidine
• IUPAC传统名: 1-methyl-4-[3-(oxolan-3-yl)-5-(1H-pyrrol-3-yl)-1,2,4-triazol-1-yl]piperidine
• 别名: 1-methyl-4-[5-(1H-pyrrol-3-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]piperidine

理论计算性质

JChem

• Acid pKa: 15.577485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9044076
• LogD (pH = 7.4): -0.22538425
• Log P: 1.3245159
• 摩尔折射率: 108.0671 cm^3
• 极化性: 33.247566 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.01
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3