[(3-tert-butyl-1H-pyrazol-5-yl)methyl]({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 577194
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(cc([nH]1)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H28N6O/c1-20(2,3)19-9-17(23-24-19)12-25(4)10-15-6-7-18(27-5)16(8-15)11-26-14-21-13-22-26/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)
• InChIKey: YNVTYDRZMCVTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl]({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl]({[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2743391
• LogD (pH = 7.4): 2.8347945
• Log P: 3.1023498
• 摩尔折射率: 120.2254 cm^3
• 极化性: 40.856636 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.97
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8