N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

• ChemBase编号: 837897
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1([nH]nc(c1)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C24H27N3O2/c1-27(16-20-14-23(26-25-20)19-8-9-19)24(28)15-22(17-6-4-3-5-7-17)18-10-12-21(29-2)13-11-18/h3-7,10-14,19,22H,8-9,15-16H2,1-2H3,(H,25,26)
• InChIKey: GJMYSRGBHMWCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.068045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6924624
• LogD (pH = 7.4): 3.6925821
• Log P: 3.6925838
• 摩尔折射率: 114.8099 cm^3
• 极化性: 43.972958 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7