3-[5-(1,4-dithiepan-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 515585
• 分子式: C15H23N3O2S2
• 平均质量: 341.49202
• 单一同位素质量: 341.12316899
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C1CSCCSC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C1CSCCSC1
• InChI: InChI=1S/C15H23N3O2S2/c19-15(20)3-2-12-8-13-9-17(4-1-5-18(13)16-12)14-10-21-6-7-22-11-14/h8,14H,1-7,9-11H2,(H,19,20)
• InChIKey: OMOFZVGNIJQGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,4-dithiepan-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1,4-dithiepan-6-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(1,4-dithiepan-6-yl)-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: 3.7553885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6464194
• LogD (pH = 7.4): -1.8162417
• Log P: -1.6484659
• 摩尔折射率: 104.1222 cm^3
• 极化性: 35.872765 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.52
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4