1-[(1-benzyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 723764
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nn1Cc1ccccc1)C1CCCC1)Cn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)Cc1nc(nn1Cc1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-15-12-16(2)25(21(27)22-15)14-19-23-20(18-10-6-7-11-18)24-26(19)13-17-8-4-3-5-9-17/h3-5,8-9,12,18H,6-7,10-11,13-14H2,1-2H3
• InChIKey: KOCDZKVXBAPUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.7439237
• 摩尔折射率: 118.1264 cm^3
• 极化性: 39.860897 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7436938
• LogD (pH = 7.4): 3.7439208

Provided by Chembridge

• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0