N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 616913
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C1(C(C1)(C)C)(CN(C(=O)Cn1ncc(c1)NC(=O)Cc1c(OC)cccc1)C)c1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)N(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H32N4O3/c1-26(2)18-27(26,21-11-6-5-7-12-21)19-30(3)25(33)17-31-16-22(15-28-31)29-24(32)14-20-10-8-9-13-23(20)34-4/h5-13,15-16H,14,17-19H2,1-4H3,(H,29,32)
• InChIKey: PZVLTGFABKZAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-methylacetamide
• 别名: N-(1-{2-[[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.703779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3133085
• LogD (pH = 7.4): 3.3133051
• Log P: 3.313326
• 摩尔折射率: 144.1685 cm^3
• 极化性: 50.77286 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8