5-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 516556
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)C(c1cc(ccc1)C)N(C)C)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H23N5O/c1-14-6-4-7-15(10-14)18(22(2)3)19(25)23-8-5-9-24-17(13-23)11-16(12-20)21-24/h4,6-7,10-11,18H,5,8-9,13H2,1-3H3
• InChIKey: NURZDTLZESFMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(dimethylamino)(3-methylphenyl)acetyl]-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): 0.06918616
• LogD (pH = 7.4): 1.6616607
• Log P: 1.9611287
• 摩尔折射率: 108.7269 cm^3
• 极化性: 37.06451 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.4
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3