1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase编号: 512017
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1nc(cn1C(C)C)NC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9(2)20-8-13(18-19-20)16-15(22)17-14-11-6-4-3-5-10(11)7-12(14)21/h3-6,8-9,12,14,21H,7H2,1-2H3,(H2,16,17,22)/t12-,14+/m0/s1
• InChIKey: PULXIJQJKVLVCB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC传统名: 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-isopropyl-1,2,3-triazol-4-yl)urea
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.901034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7097034
• LogD (pH = 7.4): 1.709575
• Log P: 1.7097052
• 摩尔折射率: 94.7906 cm^3
• 极化性: 30.920527 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.76
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3