2-[(3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 417329
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(NCC(=O)O)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)NCC(=O)O)C
• InChI: InChI=1S/C18H24N4O3/c1-4-22-13(3)16(12(2)21-22)8-9-19-18(25)14-6-5-7-15(10-14)20-11-17(23)24/h5-7,10,20H,4,8-9,11H2,1-3H3,(H,19,25)(H,23,24)
• InChIKey: MEGVYOGUYGYRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.2715173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.58815825
• LogD (pH = 7.4): -2.111746
• Log P: 0.2966047
• 摩尔折射率: 109.0723 cm^3
• 极化性: 35.737083 Å^3
• 极化表面积: 96.25 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: 3
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 8