2-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 365260
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1nc(cn1Cc1[nH]c(=O)c2c(n1)cccc2)C1CC=CCC1
• Canonical SMILES: O=c1[nH]c(Cn2nnc(c2)C2CCC=CC2)nc2c1cccc2
• InChI: InChI=1S/C17H17N5O/c23-17-13-8-4-5-9-14(13)18-16(19-17)11-22-10-15(20-21-22)12-6-2-1-3-7-12/h1-2,4-5,8-10,12H,3,6-7,11H2,(H,18,19,23)
• InChIKey: PBPWWRNATYLABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]methyl}-3H-quinazolin-4-one
• 别名: 2-[(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.560099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3777764
• LogD (pH = 7.4): 2.3753197
• Log P: 2.3779502
• 摩尔折射率: 101.0595 cm^3
• 极化性: 32.355633 Å^3
• 极化表面积: 72.17 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: 1
• Log P: 2.19
• LOG S: -3.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3