2-(methylamino)-2-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 720647
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccccc1)NC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C(c1ccccc1)NC
• InChI: InChI=1S/C20H29N5O/c1-3-10-24-11-7-12-25-18(15-24)13-17(23-25)14-22-20(26)19(21-2)16-8-5-4-6-9-16/h4-6,8-9,13,19,21H,3,7,10-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: OTLZOPNCSBXLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-2-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(methylamino)-2-phenyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(methylamino)-2-phenyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.651047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.047362
• LogD (pH = 7.4): -0.583993
• Log P: 1.5012358
• 摩尔折射率: 115.4378 cm^3
• 极化性: 40.432526 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7