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

• ChemBase编号: 453450
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cscc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cscc1
• InChI: InChI=1S/C15H19N3O2S/c19-15(20)3-2-13-8-14-10-17(5-1-6-18(14)16-13)9-12-4-7-21-11-12/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
• InChIKey: XHUVABPBRNJITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(thiophen-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(thiophen-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3-thienylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Log P: -1.080466
• 摩尔折射率: 93.4812 cm^3
• 极化性: 31.364744 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
• Acid pKa: 3.8441117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0772557
• LogD (pH = 7.4): -1.288456

Provided by Chembridge

• Log P: 0.84
• LOG S: -4.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1