(4R)-N,3-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 378775
• 分子式: C12H21N5OS
• 平均质量: 283.39304
• 单一同位素质量: 283.14668132
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)[C@H]1N(CSC1)C)C
• Canonical SMILES: CN1CSC[C@H]1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C12H21N5OS/c1-9(2)17-7-13-14-11(17)5-15(3)12(18)10-6-19-8-16(10)4/h7,9-10H,5-6,8H2,1-4H3/t10-/m0/s1
• InChIKey: RIYWOZZWHLVBFG-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N,3-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,3-dimethyl-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,3-dimethyl-1,3-thiazolidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61045074
• LogD (pH = 7.4): -0.49912393
• Log P: -0.49750316
• 摩尔折射率: 78.9091 cm^3
• 极化性: 29.69194 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4