N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 467460
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN(C1CC1)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C20H22N4O/c1-25-19-7-8-20(24-11-3-10-22-24)17(12-19)15-23(18-5-6-18)14-16-4-2-9-21-13-16/h2-4,7-13,18H,5-6,14-15H2,1H3
• InChIKey: DQZCQJBQPMLEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35531083
• LogD (pH = 7.4): 2.1189075
• Log P: 2.815155
• 摩尔折射率: 99.0925 cm^3
• 极化性: 38.63585 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.49
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7