1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 478278
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1cc(c2nc(sc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1csc(n1)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H22N6OS/c1-13-21-16(12-27-13)14-6-5-7-15(10-14)22-19(26)20-11-18-24-23-17-8-3-2-4-9-25(17)18/h5-7,10,12H,2-4,8-9,11H2,1H3,(H2,20,22,26)
• InChIKey: YMBRQECOMOTOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.301358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0967703
• LogD (pH = 7.4): 2.0976076
• Log P: 2.0976188
• 摩尔折射率: 107.453 cm^3
• 极化性: 40.67489 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.97
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4