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

• ChemBase编号: 473253
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C15H19N7OS/c1-10(13-8-22-15(18-13)24-9-16-22)17-14(23)12-6-11-7-20(2)4-3-5-21(11)19-12/h6,8-10H,3-5,7H2,1-2H3,(H,17,23)
• InChIKey: HEEXBWRCDIAELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7348785
• LogD (pH = 7.4): 0.6436021
• Log P: 0.79526585
• 摩尔折射率: 124.0165 cm^3
• 极化性: 34.03215 Å^3
• 极化表面积: 80.35 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.21
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 3