[1-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 821181
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CCC(n2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C20H26N6O/c1-15-10-17(16(2)26(15)20-4-3-7-21-11-20)12-24-8-5-19(6-9-24)25-13-18(14-27)22-23-25/h3-4,7,10-11,13,19,27H,5-6,8-9,12,14H2,1-2H3
• InChIKey: LQOUFQHGDHKBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-(1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-(1-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.96
• LOG S: -1.69
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.0599978
• LogD (pH = 7.4): -0.27636176
• Log P: 1.2286003
• 摩尔折射率: 127.5707 cm^3
• 极化性: 40.684616 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.902032
• 质子受体: 5
• 质子供体: 1