5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 836882
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3c(nc4c1CCC4)onc3C)CC2)C(=O)O
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H17N5O4/c1-9-14-15(11-3-2-4-12(11)19-16(14)27-21-9)17(24)22-5-6-23-10(8-22)7-13(20-23)18(25)26/h7H,2-6,8H2,1H3,(H,25,26)
• InChIKey: ZZTDUWIAKYIMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1648443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5490642
• LogD (pH = 7.4): -2.6898432
• Log P: 0.7616654
• 摩尔折射率: 105.8528 cm^3
• 极化性: 35.181625 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 2