N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 402776
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H19N5OS/c26-18(22-12-20(6-7-20)13-24-9-8-21-14-24)17-11-27-19-23-16(10-25(17)19)15-4-2-1-3-5-15/h1-5,8-11,14H,6-7,12-13H2,(H,22,26)
• InChIKey: QVZGLUMQYMCVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 115.8922 cm^3
• 极化性: 40.64911 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
• Acid pKa: 15.007671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7615031
• LogD (pH = 7.4): 2.2273686
• Log P: 2.2954798

Provided by Chembridge

• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.5