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

• ChemBase编号: 785507
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-25-19-8-4-16(5-9-19)20-17(12-22-23-20)14-24(18-6-7-18)13-15-3-2-10-21-11-15/h2-5,8-12,18H,6-7,13-14H2,1H3,(H,22,23)
• InChIKey: CFFSPOHYEDGDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.527372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54219925
• LogD (pH = 7.4): 2.3121815
• Log P: 3.0665963
• 摩尔折射率: 99.1824 cm^3
• 极化性: 39.333138 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.54
• LOG S: -1.5
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7