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

• ChemBase编号: 399590
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H28N6O/c1-2-24-10-7-20-18(24)14-23-8-4-9-25-17(13-23)11-16(22-25)12-21-19(26)15-5-3-6-15/h7,10-11,15H,2-6,8-9,12-14H2,1H3,(H,21,26)
• InChIKey: KBIGSRHYHSYCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(1-ethylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-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: 13.874802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6302447
• LogD (pH = 7.4): 0.57001066
• Log P: 0.66104394
• 摩尔折射率: 112.2129 cm^3
• 极化性: 38.59979 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.11
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6