N-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 334731
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H25N5/c1-15-9-16(2)19(20(10-15)25-8-4-7-21-25)14-24(18-5-6-18)13-17-11-22-23(3)12-17/h4,7-12,18H,5-6,13-14H2,1-3H3
• InChIKey: JVBUUYIHXOIVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[2,4-dimethyl-6-(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): 0.9749474
• LogD (pH = 7.4): 2.7487535
• Log P: 3.6452017
• 摩尔折射率: 113.772 cm^3
• 极化性: 39.118607 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