3-{5-[(3R)-3-hydroxy-3-phenylpropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 359414
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC[C@H](c1ccccc1)O
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CC[C@H](c1ccccc1)O
• InChI: InChI=1S/C19H25N3O3/c23-18(15-5-2-1-3-6-15)9-12-21-10-4-11-22-17(14-21)13-16(20-22)7-8-19(24)25/h1-3,5-6,13,18,23H,4,7-12,14H2,(H,24,25)/t18-/m1/s1
• InChIKey: CDILLRDYSYCCDC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3R)-3-hydroxy-3-phenylpropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(3R)-3-hydroxy-3-phenylpropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(3R)-3-hydroxy-3-phenylpropyl]-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: 3.8657894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.463241
• LogD (pH = 7.4): -1.5301882
• Log P: -1.4599063
• 摩尔折射率: 107.2033 cm^3
• 极化性: 36.989796 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -4.21
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7