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

• ChemBase编号: 455899
• 分子式: C18H25N7OS
• 平均质量: 387.5024
• 单一同位素质量: 387.18412946
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nn2c(c1)CN(C(C)C)CCC2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C18H25N7OS/c1-12(2)23-7-4-8-24-15(11-23)9-16(22-24)17(26)19-6-5-14-10-25-18(20-14)27-13(3)21-25/h9-10,12H,4-8,11H2,1-3H3,(H,19,26)
• InChIKey: TTYPIHHIHJVUIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67522097
• LogD (pH = 7.4): 0.981867
• Log P: 1.3599621
• 摩尔折射率: 137.8301 cm^3
• 极化性: 39.443672 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.19
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 5