3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 753459
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H34FN3O3/c1-21-17-22(2)32(30-21)14-12-28(33)31(20-26-10-6-15-34-26)19-23-7-5-9-25(18-23)35-16-13-24-8-3-4-11-27(24)29/h3-5,7-9,11,17-18,26H,6,10,12-16,19-20H2,1-2H3
• InChIKey: FRXYVIVZOBDFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2256393
• LogD (pH = 7.4): 4.228632
• Log P: 4.22867
• 摩尔折射率: 146.0167 cm^3
• 极化性: 51.53214 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 5.16
• LOG S: -6.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 11