3-[5-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 550408
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3c(cc1C)OCCO3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H21N3O5/c1-12-8-16-17(27-7-6-26-16)10-15(12)19(25)21-4-5-22-14(11-21)9-13(20-22)2-3-18(23)24/h8-10H,2-7,11H2,1H3,(H,23,24)
• InChIKey: KDZSLLJIWSWUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.832255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52065337
• LogD (pH = 7.4): -2.0945826
• Log P: 1.1548344
• 摩尔折射率: 107.8377 cm^3
• 极化性: 36.55962 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4