N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 768880
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(CN(C2CC2)Cc2n(ccn2)C)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CN(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C14H21N5/c1-10-13(11(2)17-16-10)8-19(12-4-5-12)9-14-15-6-7-18(14)3/h6-7,12H,4-5,8-9H2,1-3H3,(H,16,17)
• InChIKey: WFTNARCHYZSWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 15.0470705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0016026637
• LogD (pH = 7.4): 0.8698366
• Log P: 0.9181682
• 摩尔折射率: 77.0316 cm^3
• 极化性: 28.82828 Å^3
• 极化表面积: 49.74 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: 1.33
• LOG S: -1.22
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5