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

• ChemBase编号: 841575
• 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)c1c(N(C)C)cccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-10-24-11-7-12-25-17(15-24)13-16(22-25)14-21-20(26)18-8-5-6-9-19(18)23(2)3/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3,(H,21,26)
• InChIKey: RDJIOLRFRKJJLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9138896
• LogD (pH = 7.4): 0.82402366
• Log P: 2.0185742
• 摩尔折射率: 118.0447 cm^3
• 极化性: 39.82858 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6