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

• ChemBase编号: 564652
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C17H24N6OS/c1-12(2)21-4-3-5-23-14(11-21)8-15(20-23)16(24)18-9-13-10-22-6-7-25-17(22)19-13/h8,10,12H,3-7,9,11H2,1-2H3,(H,18,24)
• InChIKey: SFRGCCAGEHELNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.875904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89682704
• LogD (pH = 7.4): 0.7983621
• Log P: 1.1768961
• 摩尔折射率: 111.4568 cm^3
• 极化性: 37.792717 Å^3
• 极化表面积: 67.98 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: 0.63
• LOG S: -2.37
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4