1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 842956
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C25H24N6O2/c1-33-16-22-21(24(32)27-13-10-17-8-11-26-12-9-17)15-29-31(22)25-28-14-19-7-6-18-4-2-3-5-20(18)23(19)30-25/h2-5,8-9,11-12,14-15H,6-7,10,13,16H2,1H3,(H,27,32)
• InChIKey: DPNKKCXADWPGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(methoxymethyl)-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9597921
• LogD (pH = 7.4): 3.0743515
• Log P: 3.0760887
• 摩尔折射率: 126.7048 cm^3
• 极化性: 48.286983 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -6.05
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6