N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 364620
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)12-24-17-8-5-7-16(11-17)19(23)20-10-6-9-18-14(3)21-22-15(18)4/h5,7-8,11H,1,6,9-10,12H2,2-4H3,(H,20,23)(H,21,22)
• InChIKey: WRYLFIFRMFJMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.5027895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9538753
• LogD (pH = 7.4): 2.9572768
• Log P: 2.9573205
• 摩尔折射率: 97.3382 cm^3
• 极化性: 36.408306 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8