[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 383048
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1[nH]c(cc1C)CC(NCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H25N3O/c1-13(2)12-22-18-7-5-6-16(10-18)11-19-14(3)8-17-9-15(4)20-21-17/h5-7,9-10,14,19H,1,8,11-12H2,2-4H3,(H,20,21)
• InChIKey: QZCQEDFSQAYEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(3-methyl-1H-pyrazol-5-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.189012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2804036
• LogD (pH = 7.4): 0.7572007
• Log P: 2.9050977
• 摩尔折射率: 91.2671 cm^3
• 极化性: 35.12052 Å^3
• 极化表面积: 49.94 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: 3.15
• LOG S: -3.06
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8