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

• ChemBase编号: 729779
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)NCCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)NCCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-26-21(19-8-5-9-20(19)25-26)24-22(28)23-13-10-17-11-14-27(15-12-17)16-18-6-3-2-4-7-18/h2-4,6-7,17H,5,8-16H2,1H3,(H2,23,24,28)
• InChIKey: TYGZOCALLSJAPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8453455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2678548
• LogD (pH = 7.4): 1.1191965
• Log P: 3.0783343
• 摩尔折射率: 124.6682 cm^3
• 极化性: 42.832703 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6