N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine

• ChemBase编号: 758864
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc2c(nc1C)cccc2)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H21N5/c1-13-18(21-17-6-4-3-5-16(17)20-13)12-23(15-7-8-15)11-14-9-19-22(2)10-14/h3-6,9-10,15H,7-8,11-12H2,1-2H3
• InChIKey: FKFSKQGRXJDDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97275305
• LogD (pH = 7.4): 2.0120835
• Log P: 2.071215
• 摩尔折射率: 100.7896 cm^3
• 极化性: 36.010525 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.89
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5