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

• ChemBase编号: 850547
• 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)c1ccc(N(C)C)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-10-24-11-5-12-25-19(15-24)13-17(22-25)14-21-20(26)16-6-8-18(9-7-16)23(2)3/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,21,26)
• InChIKey: OHDWHAJHNLGYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC传统名: 4-(dimethylamino)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• 别名: 4-(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: 15.506229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91769594
• LogD (pH = 7.4): 0.8239755
• Log P: 2.0185742
• 摩尔折射率: 118.0447 cm^3
• 极化性: 39.826607 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: 2.34
• LOG S: -3.79
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6