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

• ChemBase编号: 643464
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(C(=O)NC2CCCC2)cn1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NC1CCCC1
• InChI: InChI=1S/C22H23N5O/c1-14-19(21(28)25-17-7-3-4-8-17)13-24-27(14)22-23-12-16-11-10-15-6-2-5-9-18(15)20(16)26-22/h2,5-6,9,12-13,17H,3-4,7-8,10-11H2,1H3,(H,25,28)
• InChIKey: BFSJEFPBRGVZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.039103
• LogD (pH = 7.4): 4.0391116
• Log P: 4.039112
• 摩尔折射率: 109.6124 cm^3
• 极化性: 41.784687 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3