N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 854528
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(CN(C2CC2)Cc2ccncc2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CN(C1CC1)Cc1ccncc1)C
• InChI: InChI=1S/C15H20N4/c1-11-15(12(2)18-17-11)10-19(14-3-4-14)9-13-5-7-16-8-6-13/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,18)
• InChIKey: PTVQFUKZIYNFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• Acid pKa: 15.047089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6289793
• LogD (pH = 7.4): 1.067926
• Log P: 1.5221233
• 摩尔折射率: 77.6962 cm^3
• 极化性: 29.358639 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.74
• LOG S: -0.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5