2-[(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 435053
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)c1cc(NCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13-10-14(2)22(20-13)9-5-8-21(3)18(25)15-6-4-7-16(11-15)19-12-17(23)24/h4,6-7,10-11,19H,5,8-9,12H2,1-3H3,(H,23,24)
• InChIKey: WTKNFSXBJMBZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3677647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.787649
• LogD (pH = 7.4): -2.3511448
• Log P: 0.081926174
• 摩尔折射率: 108.8072 cm^3
• 极化性: 35.816734 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8