1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-propyl-3-(pyridin-3-ylmethyl)urea

• ChemBase编号: 786865
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N(Cc2cnccc2)CCC)cc1
• Canonical SMILES: CCCN(C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O/c1-4-12-26(15-20-6-5-11-23-14-20)22(28)24-21-9-7-19(8-10-21)16-27-18(3)13-17(2)25-27/h5-11,13-14H,4,12,15-16H2,1-3H3,(H,24,28)
• InChIKey: HBPOONZSZHDMFG-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-propyl-3-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-propyl-3-(pyridin-3-ylmethyl)urea
• 别名: N'-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N-propyl-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.466699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1191611
• LogD (pH = 7.4): 3.1931143
• Log P: 3.1941586
• 摩尔折射率: 124.3766 cm^3
• 极化性: 42.24462 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7