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

• ChemBase编号: 781116
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nn2c(c1)CN(C(C)C)CCC2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C17H23N7OS/c1-11(2)22-5-4-6-23-14(10-22)7-15(21-23)16(25)18-8-13-9-24-17(19-13)26-12(3)20-24/h7,9,11H,4-6,8,10H2,1-3H3,(H,18,25)
• InChIKey: NWPHFHMARSOGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)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: 13.835063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91045576
• LogD (pH = 7.4): 0.74495065
• Log P: 1.1229494
• 摩尔折射率: 133.1307 cm^3
• 极化性: 37.610786 Å^3
• 极化表面积: 80.35 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4