(4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3-dimethyl-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 582415
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: C(=O)([C@H]1N(CSC1)C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN1CSC[C@H]1C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C14H24N4OS/c1-14(2,3)12-6-10(15-16-12)7-17(4)13(19)11-8-20-9-18(11)5/h6,11H,7-9H2,1-5H3,(H,15,16)/t11-/m0/s1
• InChIKey: NSSZPTMTMJTOEU-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3-dimethyl-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,3-dimethyl-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3-dimethyl-1,3-thiazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4135065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5170908
• LogD (pH = 7.4): 1.6640518
• Log P: 1.6662847
• 摩尔折射率: 84.2058 cm^3
• 极化性: 32.38479 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4