N-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 861291
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cc1cc(CN(C2CC2)Cc2cnn(c2)C)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C20H25N5/c1-15-9-16(2)20(25-8-4-7-21-25)18(10-15)14-24(19-5-6-19)13-17-11-22-23(3)12-17/h4,7-12,19H,5-6,13-14H2,1-3H3
• InChIKey: YZKADRKPJUCQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0709417
• LogD (pH = 7.4): 2.8437066
• Log P: 3.6452017
• 摩尔折射率: 113.772 cm^3
• 极化性: 39.116554 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.18
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6