5-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 676420
• 分子式: C17H19ClN6OS
• 平均质量: 390.89036
• 单一同位素质量: 390.10295794
• SMILES: n1c2n(c(c1Cl)CN1Cc3n(nc(c3)C(=O)NC3CC3)CCC1)ccs2
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1c(Cl)nc2n1ccs2)NC1CC1
• InChI: InChI=1S/C17H19ClN6OS/c18-15-14(23-6-7-26-17(23)20-15)10-22-4-1-5-24-12(9-22)8-13(21-24)16(25)19-11-2-3-11/h6-8,11H,1-5,9-10H2,(H,19,25)
• InChIKey: IAZATAUGHVCIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.169989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.210379
• LogD (pH = 7.4): 1.363032
• Log P: 1.3653708
• 摩尔折射率: 124.9029 cm^3
• 极化性: 37.985836 Å^3
• 极化表面积: 67.46 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: 1.25
• LOG S: -3.12
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4