N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 820881
• 分子式: C28H29FN4O2
• 平均质量: 472.5538632
• 单一同位素质量: 472.22745441
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)CCn1ccc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C28H29FN4O2/c1-22-11-16-33(31-22)17-12-28(34)32(20-24-9-14-30-15-10-24)21-25-3-2-4-27(19-25)35-18-13-23-5-7-26(29)8-6-23/h2-11,14-16,19H,12-13,17-18,20-21H2,1H3
• InChIKey: HKRZFZKWXASACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-(3-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.006645
• LogD (pH = 7.4): 4.1156874
• Log P: 4.1173205
• 摩尔折射率: 145.068 cm^3
• 极化性: 51.122414 Å^3
• 极化表面积: 60.25 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: 4.05
• LOG S: -6.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 11