3-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 504538
• 分子式: C24H33N7O
• 平均质量: 435.56512
• 单一同位素质量: 435.27465871
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CCC)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C24H33N7O/c1-4-13-30-17-20(19(3)28-30)16-29-14-10-21(11-15-29)31-23(9-12-25-31)27-24(32)26-22-8-6-5-7-18(22)2/h5-9,12,17,21H,4,10-11,13-16H2,1-3H3,(H2,26,27,32)
• InChIKey: DZKWCDHITADRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7866991
• LogD (pH = 7.4): 2.5584078
• Log P: 3.3390675
• 摩尔折射率: 152.0819 cm^3
• 极化性: 48.030163 Å^3
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.78
• LOG S: -6.67
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5