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

• ChemBase编号: 562204
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)C1(C#N)CCOCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1(C#N)CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-2-6-22-7-3-8-23-16(13-22)11-15(21-23)12-20-17(24)18(14-19)4-9-25-10-5-18/h11H,2-10,12-13H2,1H3,(H,20,24)
• InChIKey: YKTKVMNWCCTRTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.754725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5784233
• LogD (pH = 7.4): -0.9418044
• Log P: -0.6309982
• 摩尔折射率: 106.8938 cm^3
• 极化性: 36.508934 Å^3
• 极化表面积: 83.18 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.85
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 5