1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazole

• ChemBase编号: 364809
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1)Cc1n(C2CC2)cnc1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)Cc1cncn1C1CC1
• InChI: InChI=1S/C19H21N5O/c1-25-19-8-14-4-2-3-13(14)7-17(19)18-11-23(22-21-18)10-16-9-20-12-24(16)15-5-6-15/h7-9,11-12,15H,2-6,10H2,1H3
• InChIKey: PHHHCFMVKQNRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazole
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6000323
• LogD (pH = 7.4): 3.0636637
• Log P: 3.1185648
• 摩尔折射率: 106.9798 cm^3
• 极化性: 37.254387 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 1.87
• LOG S: -3.24
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5