3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea

• ChemBase编号: 412869
• 分子式: C13H20N8O
• 平均质量: 304.3509
• 单一同位素质量: 304.1760073
• SMILES: c1(n(ncc1)CC1CCCCC1)NC(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H20N8O/c22-13(14-8-11-17-19-20-18-11)16-12-6-7-15-21(12)9-10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2,(H2,14,16,22)(H,17,18,19,20)
• InChIKey: UCQWGPCORPQLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• IUPAC传统名: 3-[2-(cyclohexylmethyl)pyrazol-3-yl]-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• 别名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-N'-(1H-tetrazol-5-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 4.112553
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41591465
• LogD (pH = 7.4): -0.816955
• Log P: 0.7859504
• 摩尔折射率: 94.5963 cm^3
• 极化性: 29.987234 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.56
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5