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

• ChemBase编号: 733183
• 分子式: C13H18ClN5
• 平均质量: 279.76852
• 单一同位素质量: 279.12507328
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H18ClN5/c1-9-13(14)11(17-16-9)7-19(10-3-4-10)8-12-15-5-6-18(12)2/h5-6,10H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: NMDTZRAOGGUWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.78
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.81

JChem

• 摩尔折射率: 76.5642 cm^3
• 极化性: 28.988474 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
• Acid pKa: 13.742854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6705015
• LogD (pH = 7.4): 1.223811
• Log P: 1.2426527