1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 694987
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NC(Cc2nccnc2)C)cc1
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N6O/c1-14(11-19-12-21-8-9-22-19)23-20(27)24-18-6-4-17(5-7-18)13-26-16(3)10-15(2)25-26/h4-10,12,14H,11,13H2,1-3H3,(H2,23,24,27)
• InChIKey: QOTGHXVSGFGKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.641415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6057671
• LogD (pH = 7.4): 1.608504
• Log P: 1.6085393
• 摩尔折射率: 116.6464 cm^3
• 极化性: 39.511593 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6