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

• ChemBase编号: 566218
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC(c1cn2c(n1)scc2)C)C
• InChI: InChI=1S/C18H24N6OS/c1-12(2)22-5-4-6-24-14(10-22)9-15(21-24)17(25)19-13(3)16-11-23-7-8-26-18(23)20-16/h7-9,11-13H,4-6,10H2,1-3H3,(H,19,25)
• InChIKey: VNUYZXGLULHRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-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: 13.967612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46106225
• LogD (pH = 7.4): 1.2011582
• Log P: 1.5792024
• 摩尔折射率: 125.0872 cm^3
• 极化性: 38.533455 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: 1.29
• LOG S: -3.02
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4