3-[({5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]-4H-1,2,4-triazole

• ChemBase编号: 597261
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H22N4O2S/c1-3-8-18(9-4-2)10-5-11-22(18)16(23)15-7-6-14(24-15)12-25-17-19-13-20-21-17/h3-4,6-7,13H,1-2,5,8-12H2,(H,19,20,21)
• InChIKey: SJOXRKFADCJPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]-4H-1,2,4-triazole
• IUPAC传统名: 3-[({5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]-4H-1,2,4-triazole
• 别名: 3-[({5-[(2,2-diallylpyrrolidin-1-yl)carbonyl]-2-furyl}methyl)thio]-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3786182
• LogD (pH = 7.4): 2.3648946
• Log P: 2.3789744
• 摩尔折射率: 102.3534 cm^3
• 极化性: 37.691364 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8