N-({5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 580302
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(nn(c1)C)C)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H28N6O/c1-14-16(11-23(2)21-14)12-24-7-4-8-25-18(13-24)9-17(22-25)10-20-19(26)15-5-3-6-15/h9,11,15H,3-8,10,12-13H2,1-2H3,(H,20,26)
• InChIKey: NFNUHENQDUYVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1,3-dimethyl-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-[(1,3-dimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1,3-dimethyl-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: 13.8643675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.236662
• LogD (pH = 7.4): 0.37018284
• Log P: 0.6850937
• 摩尔折射率: 123.7807 cm^3
• 极化性: 38.51336 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.6
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5