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

• ChemBase编号: 569802
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCCCc2nc(c(s2)C)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H23N7OS/c1-4-25-23-17(22-24-25)14-7-5-8-15(11-14)21-18(26)19-10-6-9-16-20-12(2)13(3)27-16/h5,7-8,11H,4,6,9-10H2,1-3H3,(H2,19,21,26)
• InChIKey: IKTOAVZWPFAGDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6475604
• LogD (pH = 7.4): 3.648792
• Log P: 3.6488085
• 摩尔折射率: 130.0714 cm^3
• 极化性: 39.876316 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.0
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7