1-cyclopropyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 622407
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1n(ncc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-18(15(2)24(3)23-14)13-25(16-9-10-16)20(27)22-19-11-12-21-26(19)17-7-5-4-6-8-17/h4-8,11-12,16H,9-10,13H2,1-3H3,(H,22,27)
• InChIKey: MGSCLJWXBISYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-cyclopropyl-3-(2-phenylpyrazol-3-yl)-1-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(1-phenyl-1H-pyrazol-5-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.899942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4466023
• LogD (pH = 7.4): 2.4486737
• Log P: 2.4487014
• 摩尔折射率: 117.4745 cm^3
• 极化性: 39.900253 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5