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

• ChemBase编号: 747938
• 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)c2c(cc(cc2)C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C25H29N5O3/c1-17-8-9-20(18(2)16-17)24(31)29-14-11-19(12-15-29)30-23(10-13-26-30)28-25(32)27-21-6-4-5-7-22(21)33-3/h4-10,13,16,19H,11-12,14-15H2,1-3H3,(H2,27,28,32)
• InChIKey: XCJOWIFGNLKBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC传统名: 3-{2-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• 别名: N-{1-[1-(2,4-dimethylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)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): 3.6127899
• LogD (pH = 7.4): 3.612655
• Log P: 3.6128526
• 摩尔折射率: 141.1479 cm^3
• 极化性: 47.85562 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -7.48
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4