N-(1-{4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide

• ChemBase编号: 317787
• 分子式: C27H27N7O3
• 平均质量: 497.54838
• 单一同位素质量: 497.21753776
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)cc1
• Canonical SMILES: O=C(C1COCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C27H27N7O3/c35-26(20-9-14-37-17-20)31-21-15-30-34(16-21)22-7-5-19(6-8-22)27(36)33-12-10-32(11-13-33)25-23-3-1-2-4-24(23)28-18-29-25/h1-8,15-16,18,20H,9-14,17H2,(H,31,35)
• InChIKey: ZFZPKDCGTUAUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)oxolane-3-carboxamide
• 别名: N-[1-(4-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4451408
• LogD (pH = 7.4): 2.5106962
• Log P: 2.5116258
• 摩尔折射率: 141.7548 cm^3
• 极化性: 53.694473 Å^3
• 极化表面积: 105.48 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -6.29
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5