(2H-1,3-benzodioxol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 767275
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1([nH]nc(c1)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C22H26N4O2/c1-22(2,3)21-10-18(24-25-21)14-26(13-17-5-4-8-23-11-17)12-16-6-7-19-20(9-16)28-15-27-19/h4-11H,12-15H2,1-3H3,(H,24,25)
• InChIKey: KTYUSMHOQLDMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 13.914799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9187615
• LogD (pH = 7.4): 3.5983903
• Log P: 3.619863
• 摩尔折射率: 109.1445 cm^3
• 极化性: 42.21756 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.36
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7