methyl(oxan-4-ylmethyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 689158
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(sc(cc1)CN(CC1CCOCC1)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1ccc(s1)c1cc[nH]n1)CC1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-18(10-12-5-8-19-9-6-12)11-13-2-3-15(20-13)14-4-7-16-17-14/h2-4,7,12H,5-6,8-11H2,1H3,(H,16,17)
• InChIKey: KPJVGNWCOXAZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-4-ylmethyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl(oxan-4-ylmethyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-[5-(1H-pyrazol-3-yl)-2-thienyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.381225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82110834
• LogD (pH = 7.4): 0.39916423
• Log P: 2.5832765
• 摩尔折射率: 83.0198 cm^3
• 极化性: 32.975742 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.24
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5