4-phenyl-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 782752
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1nn2c(c1)CN(CCC2)C(C)C)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-18(2)27-11-6-12-28-20(16-27)15-21(25-28)22(29)26-13-9-23(17-24,10-14-26)19-7-4-3-5-8-19/h3-5,7-8,15,18H,6,9-14,16H2,1-2H3
• InChIKey: WLUIWRVIXDBRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39814135
• LogD (pH = 7.4): 2.0515454
• Log P: 2.429042
• 摩尔折射率: 125.9024 cm^3
• 极化性: 43.336903 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: 1.31
• LOG S: -3.44
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3