N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 517100
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-19(18-14-7-4-8-16(14)23-24-18)21-12-10-17-20-11-9-15(22-17)13-5-2-1-3-6-13/h1-3,5-6,9,11H,4,7-8,10,12H2,(H,21,25)(H,23,24)
• InChIKey: SWVWRCQPZGXPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.86036
• LogD (pH = 7.4): 2.8604116
• Log P: 2.8604133
• 摩尔折射率: 96.5124 cm^3
• 极化性: 37.0546 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.91
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5