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

• ChemBase编号: 537543
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C15H21N5O3S/c1-24-10-13-16-14(23-18-13)9-19-5-2-6-20-12(8-19)7-11(17-20)3-4-15(21)22/h7H,2-6,8-10H2,1H3,(H,21,22)
• InChIKey: ACSHVBVMOASWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}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: 3.5847774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3381999
• LogD (pH = 7.4): -2.5796142
• Log P: -1.1518011
• 摩尔折射率: 103.4231 cm^3
• 极化性: 34.63428 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -5.3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7