3-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase编号: 713266
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)NCc1n[nH]c(c1)C)C)CC
• InChI: InChI=1S/C15H24N6O/c1-5-13(6-2)21-14(10(3)8-17-21)18-15(22)16-9-12-7-11(4)19-20-12/h7-8,13H,5-6,9H2,1-4H3,(H,19,20)(H2,16,18,22)
• InChIKey: INPYSKCIXDCOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC传统名: 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]urea
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-N'-[(5-methyl-1H-pyrazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.75543
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2595603
• LogD (pH = 7.4): 2.2597744
• Log P: 2.2597773
• 摩尔折射率: 98.8352 cm^3
• 极化性: 32.227066 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.53
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6