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

• ChemBase编号: 838267
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC)cccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C24H29N5O3/c1-31-21-9-5-3-7-18(21)17-28-15-12-19(13-16-28)29-23(11-14-25-29)27-24(30)26-20-8-4-6-10-22(20)32-2/h3-11,14,19H,12-13,15-17H2,1-2H3,(H2,26,27,30)
• InChIKey: LQLHFIVWKJJFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 137.1996 cm^3
• 极化性: 47.29028 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.722523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43524358
• LogD (pH = 7.4): 2.20922
• Log P: 3.071743

Provided by Chembridge

• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 3.31
• LOG S: -5.44