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

• ChemBase编号: 387636
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H26N8O/c1-6-27-24-17(23-25-27)13-8-7-9-14(10-13)20-18(28)26(5)12-15-11-16(22-21-15)19(2,3)4/h7-11H,6,12H2,1-5H3,(H,20,28)(H,21,22)
• InChIKey: YKWMSKSMEBUOLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.053368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9531012
• LogD (pH = 7.4): 3.9536555
• Log P: 3.9536633
• 摩尔折射率: 133.1893 cm^3
• 极化性: 40.812798 Å^3
• 极化表面积: 104.62 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.19
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6