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

• ChemBase编号: 601933
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc(c(N2C(=O)CCC2)cc1)C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1)C)N1CCCC1=O)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25N5O2/c1-13-11-14(8-9-18(13)25-10-4-7-19(25)26)21-20(27)24(2)12-17-15-5-3-6-16(15)22-23-17/h8-9,11H,3-7,10,12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: CKLNVLHDHDKAEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.537084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0487604
• LogD (pH = 7.4): 2.04887
• Log P: 2.0488718
• 摩尔折射率: 105.997 cm^3
• 极化性: 38.836014 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: 1.61
• LOG S: -3.25
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4