methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[(3-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 488737
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(cc([nH]1)CN(Cc1sc(cc1)C1OCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N3OS/c1-24(14-17-13-19(23-22-17)16-7-3-2-4-8-16)15-18-10-11-21(26-18)20-9-5-6-12-25-20/h2-4,7-8,10-11,13,20H,5-6,9,12,14-15H2,1H3,(H,22,23)
• InChIKey: NFOFADRBJQBMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[(3-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[(5-phenyl-2H-pyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(3-phenyl-1H-pyrazol-5-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.124891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8035972
• LogD (pH = 7.4): 4.411254
• Log P: 4.7276073
• 摩尔折射率: 107.5957 cm^3
• 极化性: 42.567787 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.34
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6