1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 668313
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1cc(c2nn(nn2)CC)ccc1)C
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C18H21N7OS/c1-3-25-23-17(22-24-25)12-6-4-7-13(10-12)20-18(26)21-14-8-5-9-15-16(14)19-11(2)27-15/h4,6-7,10,14H,3,5,8-9H2,1-2H3,(H2,20,21,26)
• InChIKey: LAVLLXGJUXVKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC传统名: 1-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• 别名: N-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.180087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7282915
• LogD (pH = 7.4): 3.7309642
• Log P: 3.730999
• 摩尔折射率: 127.7557 cm^3
• 极化性: 39.157043 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.43
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4