3-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 762749
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c27-21(19-11-18(25-26-19)13-9-10-13)24-17-8-4-7-16-15(17)12-22-20(23-16)14-5-2-1-3-6-14/h1-3,5-6,11-13,17H,4,7-10H2,(H,24,27)(H,25,26)
• InChIKey: OZGUDKMYGMSPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.70833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0982366
• LogD (pH = 7.4): 3.096509
• Log P: 3.098583
• 摩尔折射率: 114.0347 cm^3
• 极化性: 39.32512 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4