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

• ChemBase编号: 596816
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC(C(c2sccc2)O)CC1)C
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H25N5OS/c1-14-10-17(15(2)24(14)23-12-20-21-13-23)11-22-7-5-16(6-8-22)19(25)18-4-3-9-26-18/h3-4,9-10,12-13,16,19,25H,5-8,11H2,1-2H3
• InChIKey: WAXYIPUTHICWCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8517157
• LogD (pH = 7.4): -0.0799603
• Log P: 0.86634773
• 摩尔折射率: 109.8243 cm^3
• 极化性: 39.629856 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.03
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5