6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 439292
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C15H17N5OS/c1-11-12(20-7-8-22-14(20)18-11)13(21)16-9-15(3-4-15)10-19-6-2-5-17-19/h2,5-8H,3-4,9-10H2,1H3,(H,16,21)
• InChIKey: DJAPDOXHFMHNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71542853
• LogD (pH = 7.4): 0.7164157
• Log P: 0.7164283
• 摩尔折射率: 106.7714 cm^3
• 极化性: 31.514582 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.57
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5