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

• ChemBase编号: 472242
• 分子式: C15H22ClN5
• 平均质量: 307.82168
• 单一同位素质量: 307.15637341
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: CCc1nn(c(c1CN(C1CC1)Cc1nccn1C)Cl)C
• InChI: InChI=1S/C15H22ClN5/c1-4-13-12(15(16)20(3)18-13)9-21(11-5-6-11)10-14-17-7-8-19(14)2/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: HYSXBNVFQDKFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2518383
• LogD (pH = 7.4): 1.8413011
• Log P: 1.8618741
• 摩尔折射率: 96.5307 cm^3
• 极化性: 32.58382 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.14
• LOG S: -2.27
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6