1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 579980
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C22H21N5O/c1-2-11-23-21(28)18-13-25-27(20(18)15-8-9-15)22-24-12-16-10-7-14-5-3-4-6-17(14)19(16)26-22/h2-6,12-13,15H,1,7-11H2,(H,23,28)
• InChIKey: MRFKUILDSXFLIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8394225
• LogD (pH = 7.4): 3.839429
• Log P: 3.8394294
• 摩尔折射率: 109.5553 cm^3
• 极化性: 41.544254 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: 2.97
• LOG S: -6.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5