1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 747854
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COc1c2c(ncn1)cccc2)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-12(2)18-14-9-24(8-7-16(14)22-23-18)17(25)10-26-19-13-5-3-4-6-15(13)20-11-21-19/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
• InChIKey: GCGXKNHUVXJHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(quinazolin-4-yloxy)ethanone
• 别名: 4-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethoxy]quinazoline

理论计算性质

JChem

• Acid pKa: 14.4033785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1141233
• LogD (pH = 7.4): 2.1149683
• Log P: 2.1149793
• 摩尔折射率: 98.6678 cm^3
• 极化性: 38.25935 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.35
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4