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

• ChemBase编号: 728110
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(nc(n1)CC1CC1)C1Cc2c(C1)cccc2)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1nc(nn1C1Cc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C21H23N5O2/c1-13-11-25(21(28)23-20(13)27)12-19-22-18(8-14-6-7-14)24-26(19)17-9-15-4-2-3-5-16(15)10-17/h2-5,11,14,17H,6-10,12H2,1H3,(H,23,27,28)
• InChIKey: AOSPACSRMOPLLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1050394
• LogD (pH = 7.4): 3.1042545
• Log P: 3.1053288
• 摩尔折射率: 116.1863 cm^3
• 极化性: 39.478645 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.95
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 5