5-{2-[(3-methoxyphenyl)amino]butanoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 313571
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)C(Nc1cc(OC)ccc1)CC)C2
• Canonical SMILES: COc1cccc(c1)NC(C(=O)N1CCCn2c(C1)cc(n2)C#N)CC
• InChI: InChI=1S/C19H23N5O2/c1-3-18(21-14-6-4-7-17(11-14)26-2)19(25)23-8-5-9-24-16(13-23)10-15(12-20)22-24/h4,6-7,10-11,18,21H,3,5,8-9,13H2,1-2H3
• InChIKey: CVXWXCSZZYRTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3-methoxyphenyl)amino]butanoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{2-[(3-methoxyphenyl)amino]butanoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{2-[(3-methoxyphenyl)amino]butanoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.6630125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7005857
• LogD (pH = 7.4): 1.7007457
• Log P: 1.7007477
• 摩尔折射率: 111.0726 cm^3
• 极化性: 37.4491 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.27
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 5