3-(5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase编号: 552749
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CC1CN(C(C)C)CCO1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-13(2)20-7-8-26-16(12-20)10-17(23)21-5-6-22-15(11-21)9-14(19-22)3-4-18(24)25/h9,13,16H,3-8,10-12H2,1-2H3,(H,24,25)
• InChIKey: KSNADPVUELQPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-{5-[2-(4-isopropylmorpholin-2-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(4-isopropyl-2-morpholinyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.549604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6946883
• LogD (pH = 7.4): -2.9037755
• Log P: -2.7003365
• 摩尔折射率: 107.2091 cm^3
• 极化性: 37.299778 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.66
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6