N-cyclopropyl-N-(1H-indol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 622348
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H16N4OS/c23-17(16-11-21-7-8-24-18(21)20-16)22(14-2-3-14)10-12-1-4-15-13(9-12)5-6-19-15/h1,4-9,11,14,19H,2-3,10H2
• InChIKey: OKNVNJKFNADMLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7658617
• LogD (pH = 7.4): 2.7658927
• Log P: 2.7658932
• 摩尔折射率: 104.9225 cm^3
• 极化性: 36.237354 Å^3
• 极化表面积: 53.4 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.31
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4