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

• ChemBase编号: 488939
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccsc1)Cc1ccc(s1)c1[nH]ncc1
• InChI: InChI=1S/C18H21N3OS2/c1-2-15(22-8-1)11-21(10-14-6-9-23-13-14)12-16-3-4-18(24-16)17-5-7-19-20-17/h3-7,9,13,15H,1-2,8,10-12H2,(H,19,20)
• InChIKey: CCGALSLWGQYSPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.102654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8980738
• LogD (pH = 7.4): 2.6688569
• Log P: 3.5077426
• 摩尔折射率: 99.9489 cm^3
• 极化性: 39.35817 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.34
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7