1-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 755420
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(nc(n1)CCOC)Cn1c(=O)[nH]c(=O)cc1)c1c2c(ccc1)CCC2
• Canonical SMILES: COCCc1nn(c(n1)Cn1ccc(=O)[nH]c1=O)c1cccc2c1CCC2
• InChI: InChI=1S/C19H21N5O3/c1-27-11-9-16-20-17(12-23-10-8-18(25)21-19(23)26)24(22-16)15-7-3-5-13-4-2-6-14(13)15/h3,5,7-8,10H,2,4,6,9,11-12H2,1H3,(H,21,25,26)
• InChIKey: YKWAVMFARQAENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[2-(2,3-dihydro-1H-inden-4-yl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.749189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.319273
• LogD (pH = 7.4): 2.3174775
• Log P: 2.3194013
• 摩尔折射率: 100.9998 cm^3
• 极化性: 37.978104 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6