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

• ChemBase编号: 592699
• 分子式: C19H23N7OS
• 平均质量: 397.49722
• 单一同位素质量: 397.16847939
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1sc(nn1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1cccc(c1)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N7OS/c1-13-6-5-7-14(10-13)11-17-24-25-19(28-17)21-18(27)20-12-16-23-22-15-8-3-2-4-9-26(15)16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H2,20,21,25,27)
• InChIKey: AVOALOGDEPPGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[5-(3-methylbenzyl)-1,3,4-thiadiazol-2-yl]-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: 10.315473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.212418
• LogD (pH = 7.4): 2.212302
• Log P: 2.2128077
• 摩尔折射率: 112.048 cm^3
• 极化性: 40.29024 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.05
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5