3-{5-[6-oxo-1-(prop-2-en-1-yl)piperidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 465853
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1CN(C(=O)CC1)CC=C)C2
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-2-8-21-12-14(4-6-17(21)24)19(27)22-9-3-10-23-16(13-22)11-15(20-23)5-7-18(25)26/h2,11,14H,1,3-10,12-13H2,(H,25,26)
• InChIKey: POVKVOIILDKMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[6-oxo-1-(prop-2-en-1-yl)piperidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[6-oxo-1-(prop-2-en-1-yl)piperidine-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(1-allyl-6-oxo-3-piperidinyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.941478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8132472
• LogD (pH = 7.4): -3.4376032
• Log P: -0.24405125
• 摩尔折射率: 110.3945 cm^3
• 极化性: 37.89811 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.03
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6