(5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase编号: 653341
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nnn(c1)Cc1nc2c(c(n1)C)CCCC2)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H19N5O2/c1-11-13-4-2-3-5-14(13)19-17(18-11)9-22-8-15(20-21-22)16-7-6-12(10-23)24-16/h6-8,23H,2-5,9-10H2,1H3
• InChIKey: MLPDJFWEBPHORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.67918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7920476
• LogD (pH = 7.4): 1.7928011
• Log P: 1.792811
• 摩尔折射率: 99.6044 cm^3
• 极化性: 34.368042 Å^3
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.87
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4