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

• ChemBase编号: 533535
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)NCCc2nc3c(s2)CCCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H22N6OS/c1-12-21-18(25-24-12)13-6-8-14(9-7-13)22-19(26)20-11-10-17-23-15-4-2-3-5-16(15)27-17/h6-9H,2-5,10-11H2,1H3,(H2,20,22,26)(H,21,24,25)
• InChIKey: LMNKTAXMMLYBBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.3217673
• Log P: 2.3220546
• 摩尔折射率: 118.0516 cm^3
• 极化性: 40.006493 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.571694
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3197684

Provided by Chembridge

• Log P: 2.82
• LOG S: -4.39
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3