2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 563875
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H28N6O2/c1-4-6-23-7-5-8-24-17(12-23)10-16(22-24)11-20-18(26)13-25-19(27)9-14(2)15(3)21-25/h9-10H,4-8,11-13H2,1-3H3,(H,20,26)
• InChIKey: ATLBARPHLNMFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)-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: 13.626114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8521013
• LogD (pH = 7.4): -1.1145355
• Log P: 0.0800138
• 摩尔折射率: 116.0777 cm^3
• 极化性: 39.50669 Å^3
• 极化表面积: 82.83 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.65
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6