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

• ChemBase编号: 629526
• 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)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H28N6O/c1-2-24-13-15(10-21-24)12-23-7-4-8-25-18(14-23)9-17(22-25)11-20-19(26)16-5-3-6-16/h9-10,13,16H,2-8,11-12,14H2,1H3,(H,20,26)
• InChIKey: YJJGYLURVOJIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-1H-pyrazol-4-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-ethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-ethyl-1H-pyrazol-4-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: 13.943372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98326546
• LogD (pH = 7.4): 0.61013824
• Log P: 0.9105315
• 摩尔折射率: 123.9378 cm^3
• 极化性: 38.59238 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: -0.52
• LOG S: -2.67
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6