N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 691490
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C15H17N5OS/c21-14(12-10-19-8-9-22-15(19)18-12)16-5-1-7-20-13(4-6-17-20)11-2-3-11/h4,6,8-11H,1-3,5,7H2,(H,16,21)
• InChIKey: GDVSPEVHTMZMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.259792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1659687
• LogD (pH = 7.4): 1.1662847
• Log P: 1.1662887
• 摩尔折射率: 107.3164 cm^3
• 极化性: 31.51172 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.94
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6