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

• ChemBase编号: 481210
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1oc(cc1)CSC)C2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-25-11-14-4-5-15(24-14)17(23)19-7-2-8-20-13(10-19)9-12(18-20)3-6-16(21)22/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,21,22)
• InChIKey: MCIHXOKXXVHPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{5-[(methylthio)methyl]-2-furoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

理论计算性质

JChem

• LogD (pH = 7.4): -2.3846667
• Log P: 0.8836094
• 摩尔折射率: 106.6224 cm^3
• 极化性: 35.935257 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.7919018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8311735

Provided by Chembridge

• Log P: 0.29
• LOG S: -3.41
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1