N-({5-[2-methyl-2-(morpholin-4-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 451973
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H35N5O2/c1-21(2,25-9-11-28-12-10-25)16-24-7-4-8-26-19(15-24)13-18(23-26)14-22-20(27)17-5-3-6-17/h13,17H,3-12,14-16H2,1-2H3,(H,22,27)
• InChIKey: ATRSASWTUWCBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[2-methyl-2-(morpholin-4-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[2-methyl-2-(morpholin-4-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2-methyl-2-morpholin-4-ylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.229289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7035452
• LogD (pH = 7.4): 0.24214421
• Log P: 0.8986861
• 摩尔折射率: 121.8238 cm^3
• 极化性: 42.96913 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.44
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6