3-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 818817
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc3c(nc(s3)N)c(c2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C18H22N6O2S/c1-3-24-15(21-22-18(24)26)11-4-6-23(7-5-11)16(25)12-8-10(2)14-13(9-12)27-17(19)20-14/h8-9,11H,3-7H2,1-2H3,(H2,19,20)(H,22,26)
• InChIKey: PGQPVYYEWATMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0654616
• LogD (pH = 7.4): 2.096563
• Log P: 2.0972917
• 摩尔折射率: 103.7645 cm^3
• 极化性: 39.574436 Å^3
• 极化表面积: 103.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.59
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3