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

• ChemBase编号: 317395
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1ccc(n2ncnc2)cc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)n1ncnc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N7O/c1-18(2,3)16-9-14(22-23-16)10-24(4)17(26)21-13-5-7-15(8-6-13)25-12-19-11-20-25/h5-9,11-12H,10H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: VQWMSJPHBNXQNP-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-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.1474695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6029665
• LogD (pH = 7.4): 2.6036181
• Log P: 2.6036265
• 摩尔折射率: 103.3983 cm^3
• 极化性: 38.06366 Å^3
• 极化表面积: 91.73 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: 1.62
• LOG S: -3.16
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5