methyl 2-{5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase编号: 342079
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H24N4O3S/c1-26-17(24)11-13-10-15(22-21-13)12-6-8-23(9-7-12)19(25)18-20-14-4-2-3-5-16(14)27-18/h10,12H,2-9,11H2,1H3,(H,21,22)
• InChIKey: KYFFPSLTNIHACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• IUPAC传统名: methyl 2-{5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• 别名: methyl {5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 12.130294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.353041
• LogD (pH = 7.4): 2.35309
• Log P: 2.3530989
• 摩尔折射率: 102.7441 cm^3
• 极化性: 38.687874 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 3.07
• LOG S: -4.65
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5