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,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 644313
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3c(nc4c1CCC4)onc3C)CCC2)C(=O)O
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-10-15-16(12-4-2-5-13(12)20-17(15)28-22-10)18(25)23-6-3-7-24-11(9-23)8-14(21-24)19(26)27/h8H,2-7,9H2,1H3,(H,26,27)
• InChIKey: UYOLEYSLAUANNU-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,8H-pyrazolo[1,5-a][1,4]diazepine-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,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1649547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4890174
• LogD (pH = 7.4): -2.6298683
• Log P: 0.8216252
• 摩尔折射率: 110.7182 cm^3
• 极化性: 37.007614 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: 1.36
• LOG S: -3.14
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 2