N,6-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 766240
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1ccs2)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H18N6OS/c1-9(2)20-8-15-17-11(20)7-18(4)13(21)12-10(3)16-14-19(12)5-6-22-14/h5-6,8-9H,7H2,1-4H3
• InChIKey: BSQCNHNJQWLDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14254752
• LogD (pH = 7.4): -0.14162044
• Log P: -0.14160861
• 摩尔折射率: 98.0279 cm^3
• 极化性: 31.315897 Å^3
• 极化表面积: 68.32 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: 1.84
• LOG S: -3.09
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4