N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 463422
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C15H18N6OS/c22-14(12-9-20-6-7-23-15(20)18-12)16-8-13-19-17-10-21(13)11-4-2-1-3-5-11/h6-7,9-11H,1-5,8H2,(H,16,22)
• InChIKey: YPDJMGUAMPMYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.067245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9949377
• LogD (pH = 7.4): 0.99508
• Log P: 0.9950819
• 摩尔折射率: 100.137 cm^3
• 极化性: 32.505608 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.39
• LOG S: -2.8
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4