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

• ChemBase编号: 508554
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1(nccc1)CCN(C(C(=O)O)c1ccc(OC(C)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(N(CCn1cccn1)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-13(2)23-15-7-5-14(6-8-15)16(17(21)22)19(3)11-12-20-10-4-9-18-20/h4-10,13,16H,11-12H2,1-3H3,(H,21,22)
• InChIKey: MXHRERNGXSFAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(1H-pyrazol-1-yl)ethyl]amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)({methyl[2-(pyrazol-1-yl)ethyl]amino})acetic acid
• 别名: (4-isopropoxyphenyl){methyl[2-(1H-pyrazol-1-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.9500188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27893183
• LogD (pH = 7.4): -0.28915155
• Log P: -0.27915773
• 摩尔折射率: 99.0536 cm^3
• 极化性: 34.096622 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.49
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8