N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 860166
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(ncc(c1)CN(C1CC1)Cc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-25-20-7-3-2-6-19(20)24-15-17(12-22-24)14-23(18-8-9-18)13-16-5-4-10-21-11-16/h2-7,10-12,15,18H,8-9,13-14H2,1H3
• InChIKey: VMCOOVALQJRSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-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): 0.9787796
• LogD (pH = 7.4): 2.5435796
• Log P: 2.815155
• 摩尔折射率: 99.0925 cm^3
• 极化性: 38.64257 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: 2.97
• LOG S: -1.87
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7