3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 852518
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)Nc1ccccc1C
• InChI: InChI=1S/C23H31N5O/c1-18-7-5-6-10-21(18)25-23(29)26-22-11-14-24-28(22)20-12-15-27(16-13-20)17-19-8-3-2-4-9-19/h2-3,5-7,10-11,14,19-20H,4,8-9,12-13,15-17H2,1H3,(H2,25,26,29)
• InChIKey: BMTBLYWIBWNRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.715516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47037962
• LogD (pH = 7.4): 1.3967894
• Log P: 3.8154163
• 摩尔折射率: 131.5634 cm^3
• 极化性: 44.507004 Å^3
• 极化表面积: 62.19 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: 3.6
• LOG S: -6.29
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5