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

• ChemBase编号: 423726
• 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)CN1CCCC1)C
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H26N6OS/c1-21-15(10-22-6-2-3-7-22)19-20-16(21)13-4-8-23(9-5-13)17-18-14(11-24)12-25-17/h12-13,24H,2-11H2,1H3
• InChIKey: MYOCTGJCAAGLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: (2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-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): -0.8922968
• LogD (pH = 7.4): 0.52577573
• Log P: 0.69633657
• 摩尔折射率: 101.1773 cm^3
• 极化性: 37.430367 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.91
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5