3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 833418
• 分子式: C15H23ClN6OS
• 平均质量: 370.90072
• 单一同位素质量: 370.13425807
• SMILES: n1c(sc(c1Cl)CN1CCC(c2n(c(=O)[nH]n2)CC)CC1)N(C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C15H23ClN6OS/c1-4-22-13(18-19-14(22)23)10-5-7-21(8-6-10)9-11-12(16)17-15(24-11)20(2)3/h10H,4-9H2,1-3H3,(H,19,23)
• InChIKey: DMXURHBDSWRORT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.511033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5191343
• LogD (pH = 7.4): 2.2045937
• Log P: 2.6394725
• 摩尔折射率: 97.9103 cm^3
• 极化性: 36.52031 Å^3
• 极化表面积: 64.07 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: 2.58
• LOG S: -4.11
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5