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

• ChemBase编号: 677636
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C24H30N6O2/c1-4-29(5-2)13-12-25-23(31)20-15-27-30(21(20)16-32-3)24-26-14-18-11-10-17-8-6-7-9-19(17)22(18)28-24/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,25,31)
• InChIKey: CHCAFVDTGDVBSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20854652
• LogD (pH = 7.4): 1.364796
• Log P: 3.0128872
• 摩尔折射率: 127.0104 cm^3
• 极化性: 48.486862 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5