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

• ChemBase编号: 704202
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C16H17N3O2/c1-2-9-19(11-13-4-3-10-20-13)12-14-5-6-16(21-14)15-7-8-17-18-15/h2-8,10H,1,9,11-12H2,(H,17,18)
• InChIKey: AIAYMHKQNZFLTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.221999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3915557
• LogD (pH = 7.4): 1.9828249
• Log P: 2.2822704
• 摩尔折射率: 81.7364 cm^3
• 极化性: 31.903229 Å^3
• 极化表面积: 58.2 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.06
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7