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

• ChemBase编号: 582815
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cn2c(n1)scc2)N(C)C
• InChI: InChI=1S/C17H21N7O2S/c1-21(2)17(26)23-4-3-5-24-13(10-23)8-12(20-24)9-18-15(25)14-11-22-6-7-27-16(22)19-14/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,25)
• InChIKey: UHPRGKJOUOOLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.05541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42230448
• LogD (pH = 7.4): -0.42224473
• Log P: -0.4222439
• 摩尔折射率: 124.1672 cm^3
• 极化性: 37.680004 Å^3
• 极化表面积: 87.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.15
• 极化表面积: 87.77 Å^2
• 可自由旋转的化学键: 3