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

• ChemBase编号: 761096
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N5/c1-21-12-16(11-20-21)14-22(17-6-7-17)13-15-4-2-5-18(10-15)23-9-3-8-19-23/h2-5,8-12,17H,6-7,13-14H2,1H3
• InChIKey: GVBJGMIFCOCJFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.01008985
• LogD (pH = 7.4): 1.7640707
• Log P: 2.6183589
• 摩尔折射率: 103.6896 cm^3
• 极化性: 35.585594 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: 2.27
• LOG S: -2.37
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6