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

• ChemBase编号: 629554
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)Nc1ccccc1C
• InChI: InChI=1S/C26H35N5O/c1-19(2)22-10-8-21(9-11-22)18-30-16-13-23(14-17-30)31-25(12-15-27-31)29-26(32)28-24-7-5-4-6-20(24)3/h4-8,12,15,22-23H,1,9-11,13-14,16-18H2,2-3H3,(H2,28,29,32)/t22-/m1/s1
• InChIKey: DAHUYAMWPMUROH-JOCHJYFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4416884
• LogD (pH = 7.4): 3.0432851
• Log P: 4.633652
• 摩尔折射率: 144.6955 cm^3
• 极化性: 49.798557 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: 4
• 质子供体: 2
• Log P: 4.93
• LOG S: -7.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6