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

• ChemBase编号: 609905
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(s1)c1[nH]ncc1
• InChI: InChI=1S/C16H19N3OS2/c1-20-9-8-19(11-13-3-2-10-21-13)12-14-4-5-16(22-14)15-6-7-17-18-15/h2-7,10H,8-9,11-12H2,1H3,(H,17,18)
• InChIKey: IWQVZNXCQLTZCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.104711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47168133
• LogD (pH = 7.4): 2.2328818
• Log P: 3.153396
• 摩尔折射率: 92.5218 cm^3
• 极化性: 36.406055 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.66
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8