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

• ChemBase编号: 553101
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N(CCc2c([nH]nc2C)C)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H22N8O/c1-11-15(12(2)20-19-11)9-10-24(3)17(26)18-14-7-5-13(6-8-14)16-21-23-25(4)22-16/h5-8H,9-10H2,1-4H3,(H,18,26)(H,19,20)
• InChIKey: YHOHWAHJGAGTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.754169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3801374
• LogD (pH = 7.4): 2.383486
• Log P: 2.3835309
• 摩尔折射率: 124.7655 cm^3
• 极化性: 37.061752 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: 1.81
• LOG S: -3.33
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5