2-{methyl[2-(morpholin-4-yl)ethyl]amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase编号: 494461
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1([nH]ncc1)c1ccc(C(C(=O)O)N(CCN2CCOCC2)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-21(8-9-22-10-12-25-13-11-22)17(18(23)24)15-4-2-14(3-5-15)16-6-7-19-20-16/h2-7,17H,8-13H2,1H3,(H,19,20)(H,23,24)
• InChIKey: MPLBULAQOZVQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(morpholin-4-yl)ethyl]amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC传统名: {methyl[2-(morpholin-4-yl)ethyl]amino}[4-(2H-pyrazol-3-yl)phenyl]acetic acid
• 别名: [methyl(2-morpholin-4-ylethyl)amino][4-(1H-pyrazol-5-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0858986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4593854
• LogD (pH = 7.4): -1.4577862
• Log P: -1.4553059
• 摩尔折射率: 96.2253 cm^3
• 极化性: 38.16872 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -5.17
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7