2-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 570026
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)c1c(CN2Cc3c([nH]nc3)CC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)c1ccccc1CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H23N5O/c27-21-17-7-3-4-8-19(17)23-20(24-21)16-6-2-1-5-14(16)12-26-10-9-18-15(13-26)11-22-25-18/h1-2,5-6,11H,3-4,7-10,12-13H2,(H,22,25)(H,23,24,27)
• InChIKey: HZQOSMQRHJOBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-[2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenyl]-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.023332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.021697069
• LogD (pH = 7.4): 1.7003186
• Log P: 1.9538811
• 摩尔折射率: 107.6594 cm^3
• 极化性: 39.76216 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 1.84
• LOG S: -3.4
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3