N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 593931
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)C(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)CCN1c1ccccc1
• Canonical SMILES: CN(C(=O)C1CCN(C1=O)c1ccccc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H26N4O2/c1-24(14-19-16-10-6-3-7-11-18(16)22-23-19)20(26)17-12-13-25(21(17)27)15-8-4-2-5-9-15/h2,4-5,8-9,17H,3,6-7,10-14H2,1H3,(H,22,23)
• InChIKey: JRILGRADPZTWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.058062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4480472
• LogD (pH = 7.4): 2.4481568
• Log P: 2.4481592
• 摩尔折射率: 104.732 cm^3
• 极化性: 39.620148 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4