3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 495384
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)CCn1nc(cc1C)C)Cc1ccncc1
• InChI: InChI=1S/C29H31FN4O2/c1-22-18-23(2)34(32-22)16-12-29(35)33(20-25-10-14-31-15-11-25)21-26-4-3-5-28(19-26)36-17-13-24-6-8-27(30)9-7-24/h3-11,14-15,18-19H,12-13,16-17,20-21H2,1-2H3
• InChIKey: IFVRYEOPSVLSMH-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-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-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): 4.204251
• LogD (pH = 7.4): 4.3152237
• Log P: 4.3168817
• 摩尔折射率: 150.2177 cm^3
• 极化性: 52.88452 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: 4.32
• LOG S: -7.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 11