[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 331621
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1([nH]nc(c1)CN(Cc1n(ccn1)CC)C)C1CC1
• Canonical SMILES: CCn1ccnc1CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C14H21N5/c1-3-19-7-6-15-14(19)10-18(2)9-12-8-13(17-16-12)11-4-5-11/h6-8,11H,3-5,9-10H2,1-2H3,(H,16,17)
• InChIKey: WNWYAPVJJCGWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.073341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.576341
• LogD (pH = 7.4): 1.1632771
• Log P: 1.1832827
• 摩尔折射率: 76.6487 cm^3
• 极化性: 28.907843 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.62
• LOG S: -1.47
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6