3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 447907
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(nnnc1)c1c(NC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)cccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1ccccc1n1cnnn1
• InChI: InChI=1S/C17H22N8O/c1-17(2,3)15-9-12(20-21-15)10-24(4)16(26)19-13-7-5-6-8-14(13)25-11-18-22-23-25/h5-9,11H,10H2,1-4H3,(H,19,26)(H,20,21)
• InChIKey: PQOYPBOMBZPOAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2411897
• LogD (pH = 7.4): 2.2417397
• Log P: 2.241752
• 摩尔折射率: 102.7974 cm^3
• 极化性: 37.219154 Å^3
• 极化表面积: 104.62 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: 2
• Log P: 1.39
• LOG S: -2.97
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5