N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 461322
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCc1cc(n2nccc2)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H26N6O/c30-22(24-16-17-7-5-8-18(15-17)29-14-6-11-25-29)21-19-9-1-2-10-20(19)26-23(27-21)28-12-3-4-13-28/h5-8,11,14-15H,1-4,9-10,12-13,16H2,(H,24,30)
• InChIKey: NEJAPNLPTBMQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.8
• LOG S: -7.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.8387764
• LogD (pH = 7.4): 3.8389885
• Log P: 3.8389912
• 摩尔折射率: 118.2737 cm^3
• 极化性: 44.145706 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.398869
• 质子受体: 5
• 质子供体: 1