[2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol

• ChemBase编号: 568385
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1C1CCN(c2nc(cs2)CO)CC1)CN(C)C)C1CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C17H26N6OS/c1-21(2)9-15-19-20-16(23(15)14-3-4-14)12-5-7-22(8-6-12)17-18-13(10-24)11-25-17/h11-12,14,24H,3-10H2,1-2H3
• InChIKey: MJDWBEDNVJRYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33614084
• LogD (pH = 7.4): 0.69785935
• Log P: 0.75610363
• 摩尔折射率: 100.8475 cm^3
• 极化性: 37.429966 Å^3
• 极化表面积: 70.31 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: -1.0
• LOG S: -1.29
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6