2-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 584129
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCC(Cn2nnc(c2)CCC)CC1
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H24N6O2/c1-2-5-15-13-26(24-23-15)12-14-8-10-25(11-9-14)20(28)18-21-17-7-4-3-6-16(17)19(27)22-18/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H,21,22,27)
• InChIKey: SLTGMGUCGRHYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7647266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9652863
• LogD (pH = 7.4): 1.8323729
• Log P: 1.9673862
• 摩尔折射率: 118.2192 cm^3
• 极化性: 39.279053 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.33
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5