[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 655415
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1([nH]nc(c1)CN(Cc1c(CN2CCCC2)cccc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H32N4/c1-21(2,3)20-13-19(22-23-20)16-24(4)14-17-9-5-6-10-18(17)15-25-11-7-8-12-25/h5-6,9-10,13H,7-8,11-12,14-16H2,1-4H3,(H,22,23)
• InChIKey: VNNKANAHIAXOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.915066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5978547
• LogD (pH = 7.4): 1.8766154
• Log P: 3.8370233
• 摩尔折射率: 107.0056 cm^3
• 极化性: 41.107143 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.9
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7