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

• ChemBase编号: 412266
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1nc(C3CCCC3)ccn1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H25N5O2/c25-18(26)7-6-15-12-16-13-23(10-3-11-24(16)22-15)19-20-9-8-17(21-19)14-4-1-2-5-14/h8-9,12,14H,1-7,10-11,13H2,(H,25,26)
• InChIKey: DXNOQKYELDSQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-cyclopentylpyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4-cyclopentylpyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(4-cyclopentyl-2-pyrimidinyl)-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: 4.096877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8047977
• LogD (pH = 7.4): -0.7262379
• Log P: 1.9071721
• 摩尔折射率: 110.0643 cm^3
• 极化性: 37.097507 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.59
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5