2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}acetic acid

• ChemBase编号: 538239
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: c1(C(NC(=O)c2cc(oc2)CN2CCOCC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C17H22N4O5/c1-10-14(11(2)20-19-10)15(17(23)24)18-16(22)12-7-13(26-9-12)8-21-3-5-25-6-4-21/h7,9,15H,3-6,8H2,1-2H3,(H,18,22)(H,19,20)(H,23,24)
• InChIKey: TXEQDSQQNLRDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({[5-(morpholin-4-ylmethyl)furan-3-yl]formamido})acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[5-(4-morpholinylmethyl)-3-furoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.870394
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5978527
• LogD (pH = 7.4): -3.5434196
• Log P: -2.4534066
• 摩尔折射率: 93.9123 cm^3
• 极化性: 34.98446 Å^3
• 极化表面积: 120.69 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: 7
• 质子供体: 3
• Log P: -0.05
• LOG S: -3.11
• 极化表面积: 120.69 Å^2
• 可自由旋转的化学键: 6