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

• ChemBase编号: 549220
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H37N5O/c1-17(2)26-11-7-18(8-12-26)15-25-9-4-10-27-21(16-25)13-20(24-27)14-23-22(28)19-5-3-6-19/h13,17-19H,3-12,14-16H2,1-2H3,(H,23,28)
• InChIKey: ZABJFWCLPDAMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[1-(propan-2-yl)piperidin-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-isopropylpiperidin-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-isopropylpiperidin-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: 14.220684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0086045
• LogD (pH = 7.4): -1.207121
• Log P: 1.6621802
• 摩尔折射率: 125.1097 cm^3
• 极化性: 44.114788 Å^3
• 极化表面积: 53.4 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: 1.33
• LOG S: -3.16
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6