3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 660853
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1ccc(N2C(=O)CCC2)cc1)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)N1CCCC1=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H27N5O2/c1-25(14-19-17-6-3-2-4-7-18(17)23-24-19)21(28)22-15-9-11-16(12-10-15)26-13-5-8-20(26)27/h9-12H,2-8,13-14H2,1H3,(H,22,28)(H,23,24)
• InChIKey: MPDRCNWQSQOAKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.424476
• LogD (pH = 7.4): 2.424586
• Log P: 2.4245877
• 摩尔折射率: 110.1578 cm^3
• 极化性: 40.7487 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 2.28
• LOG S: -3.93
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4