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

• ChemBase编号: 383746
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1sc2c(c1)cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H21N3O2S/c23-19(24)7-6-15-11-16-12-21(8-3-9-22(16)20-15)13-17-10-14-4-1-2-5-18(14)25-17/h1-2,4-5,10-11H,3,6-9,12-13H2,(H,23,24)
• InChIKey: JTOXCTUYYHXXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-benzothiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1-benzothiophen-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(1-benzothien-2-ylmethyl)-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: 3.7806737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.115796775
• LogD (pH = 7.4): 0.03904626
• Log P: 0.11783928
• 摩尔折射率: 109.4996 cm^3
• 极化性: 38.845963 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.7
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5