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

• ChemBase编号: 571986
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12n(nc(c1)CN1Cc3n(nc(c3)C)CC1)CCCN(C(=O)NCC)C2
• Canonical SMILES: CCNC(=O)N1CCCn2c(C1)cc(n2)CN1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H27N7O/c1-3-19-18(26)23-5-4-6-24-17(13-23)10-15(21-24)11-22-7-8-25-16(12-22)9-14(2)20-25/h9-10H,3-8,11-13H2,1-2H3,(H,19,26)
• InChIKey: ACGSZSAJAONTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N-ethyl-2-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-ethyl-2-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.090274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3303919
• LogD (pH = 7.4): -0.36804473
• Log P: -0.32018045
• 摩尔折射率: 122.9077 cm^3
• 极化性: 37.899937 Å^3
• 极化表面积: 71.22 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: -2.86
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3