N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylcyclopropan-1-amine

• ChemBase编号: 348656
• 分子式: C21H23N3
• 平均质量: 317.42742
• 单一同位素质量: 317.18919775
• SMILES: C1(CC1)(NCc1c(n[nH]c1)c1cc(c(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H23N3/c1-15-8-9-17(12-16(15)2)20-18(14-23-24-20)13-22-21(10-11-21)19-6-4-3-5-7-19/h3-9,12,14,22H,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: BLJXSPSLPGDBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylcyclopropan-1-amine
• IUPAC传统名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylcyclopropan-1-amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylcyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.510181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0658212
• LogD (pH = 7.4): 3.6490538
• Log P: 5.0095034
• 摩尔折射率: 99.5534 cm^3
• 极化性: 39.486202 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.02
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5