5-[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 400791
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(nc(nn1CCc1ccccc1)C1CC1)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1CCc1ccccc1)C1CC1)C
• InChI: InChI=1S/C19H19N5/c1-23-13-15(12-20)11-17(23)19-21-18(16-7-8-16)22-24(19)10-9-14-5-3-2-4-6-14/h2-6,11,13,16H,7-10H2,1H3
• InChIKey: FITVHLUBCBHMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9405413
• LogD (pH = 7.4): 3.940565
• Log P: 3.9405656
• 摩尔折射率: 115.8829 cm^3
• 极化性: 35.6612 Å^3
• 极化表面积: 59.43 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: 0
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 5