N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 407496
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H25FN4O/c1-13-11-14(2)23(21-13)10-6-9-20-18(24)17(22(3)4)15-7-5-8-16(19)12-15/h5,7-8,11-12,17H,6,9-10H2,1-4H3,(H,20,24)
• InChIKey: MTJVPZIXBHQBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.724981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36275274
• LogD (pH = 7.4): 1.663861
• Log P: 1.7844898
• 摩尔折射率: 104.9649 cm^3
• 极化性: 35.534393 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7