1-{[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 631927
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(n(n1)CCCC)Cn1c(=O)nc(cc1C)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCCCn1nc(nc1Cn1c(C)cc(nc1=O)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-4-5-13-27-19(15-26-17(3)14-16(2)23-21(26)28)24-20(25-27)22(11-12-22)18-9-7-6-8-10-18/h6-10,14H,4-5,11-13,15H2,1-3H3
• InChIKey: XGJHKAXHDBAOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{[2-butyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1877413
• LogD (pH = 7.4): 4.1878963
• Log P: 4.187898
• 摩尔折射率: 133.2758 cm^3
• 极化性: 41.69875 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.43
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 7