N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 525781
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C14H18N4/c1-17-9-12(8-16-17)10-18(14-5-6-14)11-13-4-2-3-7-15-13/h2-4,7-9,14H,5-6,10-11H2,1H3
• InChIKey: VPSIGHMZVKGATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3043918
• LogD (pH = 7.4): 1.338035
• Log P: 1.3963398
• 摩尔折射率: 82.6488 cm^3
• 极化性: 27.595226 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: 0.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5