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

• ChemBase编号: 766546
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-8-23-9-5-10-24-16(13-23)11-15(21-24)12-20-18(25)17-7-6-14(2)22(3)19(17)26/h6-7,11H,4-5,8-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: NGJLTCSFEUZAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-2-oxo-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-2-oxo-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• 别名: 1,6-dimethyl-2-oxo-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6225574
• LogD (pH = 7.4): -0.8849909
• Log P: 0.30955532
• 摩尔折射率: 115.1373 cm^3
• 极化性: 38.525734 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.21
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5