N-cyclopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 831826
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H20N6O2S/c1-11-8-23-15(10-27-18(23)19-11)17(26)22-5-2-6-24-13(9-22)7-14(21-24)16(25)20-12-3-4-12/h7-8,10,12H,2-6,9H2,1H3,(H,20,25)
• InChIKey: KOKHIHLINNGPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016973574
• LogD (pH = 7.4): 0.028959725
• Log P: 0.029114777
• 摩尔折射率: 123.9574 cm^3
• 极化性: 37.372425 Å^3
• 极化表面积: 84.53 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: 0.3
• LOG S: -3.57
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3