N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine

• ChemBase编号: 541605
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]nc(c1)CN(C1CC1)Cc1c(OC)cccc1)C(C)(C)C
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O/c1-19(2,3)18-11-15(20-21-18)13-22(16-9-10-16)12-14-7-5-6-8-17(14)23-4/h5-8,11,16H,9-10,12-13H2,1-4H3,(H,20,21)
• InChIKey: VNBRLWMHTSTQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-(2-methoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7833433
• LogD (pH = 7.4): 3.7493255
• Log P: 3.7977223
• 摩尔折射率: 94.5963 cm^3
• 极化性: 36.546467 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.914812

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.65
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7