1-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-3-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase编号: 628962
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(nc([nH]n1)CNC(=O)Nc1n(ncc1)CC1CCCCC1)c1nccnc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C18H23N9O/c28-18(21-11-15-23-17(26-25-15)14-10-19-8-9-20-14)24-16-6-7-22-27(16)12-13-4-2-1-3-5-13/h6-10,13H,1-5,11-12H2,(H2,21,24,28)(H,23,25,26)
• InChIKey: JBGGECUFQZOEKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.245781
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4309781
• LogD (pH = 7.4): 1.3756329
• Log P: 1.431802
• 摩尔折射率: 125.9225 cm^3
• 极化性: 39.29171 Å^3
• 极化表面积: 126.3 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: 6
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.94
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 6