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

• ChemBase编号: 594999
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C25H29N5O3/c1-18-6-5-7-19(16-18)17-24(31)29-14-11-20(12-15-29)30-23(10-13-26-30)28-25(32)27-21-8-3-4-9-22(21)33-2/h3-10,13,16,20H,11-12,14-15,17H2,1-2H3,(H2,27,28,32)
• InChIKey: GRVHHENQWSGBMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.079534
• LogD (pH = 7.4): 3.0793989
• Log P: 3.0795965
• 摩尔折射率: 140.1581 cm^3
• 极化性: 48.145084 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -6.85
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5