[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase编号: 469614
• 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(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1n[nH]c2c1CCC2)C)Cl)C
• InChI: InChI=1S/C15H22ClN5/c1-4-12-11(15(16)21(3)19-12)8-20(2)9-14-10-6-5-7-13(10)17-18-14/h4-9H2,1-3H3,(H,17,18)
• InChIKey: NVCYMAHMLCQEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0239723
• LogD (pH = 7.4): 2.3686109
• Log P: 2.3753722
• 摩尔折射率: 98.2189 cm^3
• 极化性: 32.501602 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: 2.9
• LOG S: -2.91
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5