N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 647607
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)12-24-18-7-5-4-6-16(18)19(23)22(3)11-15-10-17(21-20-15)14-8-9-14/h4-7,10,14H,1,8-9,11-12H2,2-3H3,(H,20,21)
• InChIKey: YDTDNDKIZHRURG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8215165
• LogD (pH = 7.4): 2.8216362
• Log P: 2.8216376
• 摩尔折射率: 94.9586 cm^3
• 极化性: 35.75981 Å^3
• 极化表面积: 58.22 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: 3.0
• LOG S: -4.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7