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

• ChemBase编号: 364612
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(ncc(c1)CN(C1CC1)Cc1cn(nc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H23N5O/c1-22-11-15(9-20-22)12-23(17-7-8-17)13-16-10-21-24(14-16)18-5-3-4-6-19(18)25-2/h3-6,9-11,14,17H,7-8,12-13H2,1-2H3
• InChIKey: MVQSZYNYWBHQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79976314
• LogD (pH = 7.4): 2.2642243
• Log P: 2.4606876
• 摩尔折射率: 110.1528 cm^3
• 极化性: 38.092815 Å^3
• 极化表面积: 48.11 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: 2.42
• LOG S: -2.72
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7