N-[(2-methoxyphenyl)methyl]-N-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 667750
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N(C1CC1)(Cc1c(OC)cccc1)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H25N3O/c1-26-22-9-3-2-8-20(22)17-24(21-10-11-21)15-18-6-4-7-19(14-18)16-25-13-5-12-23-25/h2-9,12-14,21H,10-11,15-17H2,1H3
• InChIKey: GUSSNXIMTRMDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine
• 别名: N-(2-methoxybenzyl)-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6153177
• LogD (pH = 7.4): 3.3814192
• Log P: 4.0993423
• 摩尔折射率: 116.4037 cm^3
• 极化性: 40.62949 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.9
• LOG S: -4.06
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8