5-(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 433530
• 分子式: C15H21ClN6S
• 平均质量: 352.88544
• 单一同位素质量: 352.12369338
• SMILES: n1c(sc(c1Cl)CN1C(c2nc(n[nH]2)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C15H21ClN6S/c1-10-17-14(20-19-10)11-5-4-8-22(11)9-12-13(16)18-15(23-12)21-6-2-3-7-21/h11H,2-9H2,1H3,(H,17,19,20)
• InChIKey: AXEVBMNGAYZQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-{1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.358511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1201582
• LogD (pH = 7.4): 3.355172
• Log P: 3.404218
• 摩尔折射率: 95.614 cm^3
• 极化性: 35.17344 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 0.28
• LOG S: -2.31
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4