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

• ChemBase编号: 755095
• 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)CC(CN1CCCC1)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C22H37N5O/c1-22(2,16-25-9-3-4-10-25)17-26-11-6-12-27-20(15-26)13-19(24-27)14-23-21(28)18-7-5-8-18/h13,18H,3-12,14-17H2,1-2H3,(H,23,28)
• InChIKey: MFLXORUTNLEXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[2-methyl-2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2,2-dimethyl-3-pyrrolidin-1-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: 14.372006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8044133
• LogD (pH = 7.4): -0.7998363
• Log P: 1.8574673
• 摩尔折射率: 124.858 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.18
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7