3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 643901
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1n(c(nc1C1CC1)CCCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H23N5/c1-14-13-15(2)23(21-14)12-6-9-18-20-19(16-10-11-16)22-24(18)17-7-4-3-5-8-17/h3-5,7-8,13,16H,6,9-12H2,1-2H3
• InChIKey: FDCNHIAMSVMUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-phenyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6059608
• LogD (pH = 7.4): 3.6091745
• Log P: 3.6092155
• 摩尔折射率: 107.656 cm^3
• 极化性: 36.534573 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.37
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6