(3S,7S)-5-(1-ethyl-1H-pyrazole-5-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 519474
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12(CN(C(=O)c3n(ncc3)CC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-2-22-15(7-8-20-22)17(23)21-10-14-11-26-16-6-4-3-5-13(16)9-19(14,12-21)18(24)25/h3-8,14H,2,9-12H2,1H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: LFZYINCQUBOVME-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-ethyl-1H-pyrazole-5-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(2-ethylpyrazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8479748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43134806
• LogD (pH = 7.4): -2.014671
• Log P: 1.2255005
• 摩尔折射率: 105.7866 cm^3
• 极化性: 35.850945 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.34
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3