N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 664669
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c(cc([nH]1)CN(C1Cc2c(C1)cccc2)C)C(C)(C)C
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H25N3/c1-18(2,3)17-11-15(19-20-17)12-21(4)16-9-13-7-5-6-8-14(13)10-16/h5-8,11,16H,9-10,12H2,1-4H3,(H,19,20)
• InChIKey: WLAFXDDTWBPCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylindan-2-amine

理论计算性质

JChem

• Acid pKa: 14.423672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3110287
• LogD (pH = 7.4): 3.0631776
• Log P: 4.182524
• 摩尔折射率: 88.8069 cm^3
• 极化性: 33.89266 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.38
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4