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

• ChemBase编号: 438696
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: n1c(cc([nH]1)CN(Cc1occc1)C)c1cscc1
• Canonical SMILES: CN(Cc1ccco1)Cc1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C14H15N3OS/c1-17(9-13-3-2-5-18-13)8-12-7-14(16-15-12)11-4-6-19-10-11/h2-7,10H,8-9H2,1H3,(H,15,16)
• InChIKey: DXCOGLZOZHTPDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1191
• LogD (pH = 7.4): 2.5562973
• Log P: 2.737065
• 摩尔折射率: 77.0391 cm^3
• 极化性: 30.24704 Å^3
• 极化表面积: 45.06 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: 2.82
• LOG S: -3.02
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5