2-[methyl({4-methyl-5-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 566870
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(nc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnc(s1)C)C
• InChI: InChI=1S/C17H26N6O2S/c1-12-18-10-14(26-12)17(25)23-6-4-13(5-7-23)16-20-19-15(22(16)3)11-21(2)8-9-24/h10,13,24H,4-9,11H2,1-3H3
• InChIKey: QZOJROKCJNPNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.827123
• LogD (pH = 7.4): -0.9866615
• Log P: -0.95248234
• 摩尔折射率: 102.8296 cm^3
• 极化性: 38.075157 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.53
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6