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

• ChemBase编号: 719384
• 分子式: C23H21N5OS
• 平均质量: 415.51074
• 单一同位素质量: 415.14668132
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCc1sccc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NCCc1cccs1
• InChI: InChI=1S/C23H21N5OS/c1-15-20(22(29)24-11-10-18-6-4-12-30-18)14-26-28(15)23-25-13-17-9-8-16-5-2-3-7-19(16)21(17)27-23/h2-7,12-14H,8-11H2,1H3,(H,24,29)
• InChIKey: UQTUOMJRFJNZQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.610417
• LogD (pH = 7.4): 4.6104255
• Log P: 4.610426
• 摩尔折射率: 119.5671 cm^3
• 极化性: 45.228024 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.21
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5