2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole

• ChemBase编号: 667900
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c1(nc2c(s1)cccc2)N1CC(c2n(c(nn2)Cn2cncc2)C)CCC1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nc2c(s1)cccc2)Cn1cncc1
• InChI: InChI=1S/C19H21N7S/c1-24-17(12-25-10-8-20-13-25)22-23-18(24)14-5-4-9-26(11-14)19-21-15-6-2-3-7-16(15)27-19/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3
• InChIKey: YYXDDOPPPRUSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9754888
• LogD (pH = 7.4): 2.4413168
• Log P: 2.50204
• 摩尔折射率: 106.9723 cm^3
• 极化性: 40.610363 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.63
• LOG S: -3.36
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4