3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 762445
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H23N7O/c1-26-18(12-17(25-26)15-6-3-2-4-7-15)24-20(28)23-16-8-5-11-27(14-16)19-13-21-9-10-22-19/h2-4,6-7,9-10,12-13,16H,5,8,11,14H2,1H3,(H2,23,24,28)
• InChIKey: HSVMQZOOCRYIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-methyl-5-phenylpyrazol-3-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.2561865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1855779
• LogD (pH = 7.4): 2.1857526
• Log P: 2.1857555
• 摩尔折射率: 119.1438 cm^3
• 极化性: 41.439316 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.84
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4