3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 440740
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C17H24N6O/c1-12-10-20-23(15-5-3-4-6-15)16(12)22-17(24)21-13(2)9-14-11-18-7-8-19-14/h7-8,10-11,13,15H,3-6,9H2,1-2H3,(H2,21,22,24)
• InChIKey: NYJIUJNOZAEGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.85945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5104923
• LogD (pH = 7.4): 1.5105481
• Log P: 1.510549
• 摩尔折射率: 103.0003 cm^3
• 极化性: 34.815266 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.07
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5