2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase编号: 756595
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1([nH]nc(c1)CN(C(C(=O)O)c1cnc(cc1)OC)C)C1CC1
• Canonical SMILES: COc1ccc(cn1)C(N(Cc1n[nH]c(c1)C1CC1)C)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-20(9-12-7-13(19-18-12)10-3-4-10)15(16(21)22)11-5-6-14(23-2)17-8-11/h5-8,10,15H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: GAHIUAWNSMHYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC传统名: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(6-methoxypyridin-3-yl)acetic acid
• 别名: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.5332227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6043303
• LogD (pH = 7.4): -1.7936174
• Log P: -0.30024603
• 摩尔折射率: 85.1713 cm^3
• 极化性: 32.500275 Å^3
• 极化表面积: 91.34 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: 2.21
• LOG S: -5.46
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7