N-[1-({methyl[2-(4-methylphenoxy)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 747684
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(CCOc1ccc(cc1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-19-8-10-22(11-9-19)32-15-13-27(2)24(30)18-28-17-20(16-25-28)26-23(29)12-14-31-21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,26,29)
• InChIKey: ZVSKMVAWWBSNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({methyl[2-(4-methylphenoxy)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({methyl[2-(4-methylphenoxy)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-[1-(2-{methyl[2-(4-methylphenoxy)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.668579
• LogD (pH = 7.4): 2.6685786
• Log P: 2.6685963
• 摩尔折射率: 133.7795 cm^3
• 极化性: 46.591072 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.35
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 11