1-butyl-5-(1-cyclopropyl-1H-pyrrol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 448982
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(c2n(C3CC3)ccc2)nc(nn1CCCC)CCSC
• Canonical SMILES: CCCCn1nc(nc1c1cccn1C1CC1)CCSC
• InChI: InChI=1S/C16H24N4S/c1-3-4-11-20-16(17-15(18-20)9-12-21-2)14-6-5-10-19(14)13-7-8-13/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3
• InChIKey: KFVHLCDRUDSJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-(1-cyclopropyl-1H-pyrrol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-(1-cyclopropylpyrrol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-butyl-5-(1-cyclopropyl-1H-pyrrol-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0425653
• LogD (pH = 7.4): 4.0425944
• Log P: 4.042595
• 摩尔折射率: 111.5605 cm^3
• 极化性: 34.7341 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.13
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8