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

• ChemBase编号: 349871
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1ncc[nH]1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C12H17N5/c1-16-7-10(6-15-16)8-17(11-2-3-11)9-12-13-4-5-14-12/h4-7,11H,2-3,8-9H2,1H3,(H,13,14)
• InChIKey: BFCIEAKMAMACDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4245273
• LogD (pH = 7.4): 0.44322428
• Log P: 0.48723674
• 摩尔折射率: 77.6097 cm^3
• 极化性: 25.305351 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: 0.04
• LOG S: -1.23
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5