3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 852971
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1nc(sc1)N)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1csc(n1)N
• InChI: InChI=1S/C13H20N6OS/c1-9(2)19-8-15-17-11(19)6-18(3)12(20)5-4-10-7-21-13(14)16-10/h7-9H,4-6H2,1-3H3,(H2,14,16)
• InChIKey: MWLCOQAMOGXKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26144964
• LogD (pH = 7.4): -0.20104851
• Log P: -0.20021799
• 摩尔折射率: 83.7152 cm^3
• 极化性: 30.696455 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.61
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6