3-(1-{5-[(3Z)-hex-3-en-1-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole

• ChemBase编号: 581684
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(c(nc1)c1ccccc1)CC/C=C\CC)C(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(n1cnc(c1CC/C=C\CC)c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-4-5-6-10-13-20-21(19-11-8-7-9-12-19)23-16-27(20)18(2)22-25-24-17-26(22)14-15-28-3/h5-9,11-12,16-18H,4,10,13-15H2,1-3H3/b6-5-
• InChIKey: OPSWBZKAARJNRL-WAYWQWQTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(3Z)-hex-3-en-1-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-(1-{5-[(3Z)-hex-3-en-1-yl]-4-phenylimidazol-1-yl}ethyl)-4-(2-methoxyethyl)-1,2,4-triazole
• 别名: 3-(1-{5-[(3Z)-hex-3-en-1-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1500359
• LogD (pH = 7.4): 3.6950758
• Log P: 3.7141469
• 摩尔折射率: 115.4127 cm^3
• 极化性: 44.107056 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.28
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 10