5-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 498006
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)C1N(Cc3c(C1)cccc3)CC)C2
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CCCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C20H23N5O/c1-2-23-13-16-7-4-3-6-15(16)10-19(23)20(26)24-8-5-9-25-18(14-24)11-17(12-21)22-25/h3-4,6-7,11,19H,2,5,8-10,13-14H2,1H3
• InChIKey: RDXOWXCGFJLBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(2-ethyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11653178
• LogD (pH = 7.4): 1.6213894
• Log P: 1.8444037
• 摩尔折射率: 111.7439 cm^3
• 极化性: 38.253757 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.34
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 2