(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 833034
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C17H24N4/c1-13-8-14(2)16(12-20-7-4-15(10-18)11-20)17(9-13)21-6-3-5-19-21/h3,5-6,8-9,15H,4,7,10-12,18H2,1-2H3
• InChIKey: SSYFPARTZFUBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7255638
• LogD (pH = 7.4): -1.619094
• Log P: 2.2960706
• 摩尔折射率: 88.5448 cm^3
• 极化性: 34.35049 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.99
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4