3-(3,4-difluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 511340
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCc1cc(c(cc1)F)F)C
• Canonical SMILES: O=C(CCc1ccc(c(c1)F)F)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19F2N3O/c1-10-13(11(2)21-20-10)7-8-19-16(22)6-4-12-3-5-14(17)15(18)9-12/h3,5,9H,4,6-8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UTHMHDRDZVVQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-(3,4-difluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.158469
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4025567
• LogD (pH = 7.4): 2.405907
• Log P: 2.4059498
• 摩尔折射率: 81.9145 cm^3
• 极化性: 30.05455 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.39
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6