2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 578298
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2nc3c(s2)CCCC3)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H21N5S/c1-10-16-15(19-18-10)12-6-4-8-20(12)9-14-17-11-5-2-3-7-13(11)21-14/h12H,2-9H2,1H3,(H,16,18,19)
• InChIKey: BWYPQIDBWMNPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

Provided by Chembridge

• LOG S: -2.66
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.64

JChem

• 摩尔折射率: 84.8444 cm^3
• 极化性: 31.878439 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.358769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3625054
• LogD (pH = 7.4): 2.6952868
• Log P: 2.7470298