3-(5-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 680820
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1sc(cc1)C1OCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H25N3O3S/c23-19(24)7-4-14-11-15-12-21(8-2-9-22(15)20-14)13-16-5-6-18(26-16)17-3-1-10-25-17/h5-6,11,17H,1-4,7-10,12-13H2,(H,23,24)
• InChIKey: JMHBEAALROKILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-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: 3.786737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4616055
• LogD (pH = 7.4): -0.72579104
• Log P: -0.46862492
• 摩尔折射率: 111.8277 cm^3
• 极化性: 38.705223 Å^3
• 极化表面积: 67.59 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: 0.8
• LOG S: -4.69
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6