N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 711923
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2c(=O)[nH][nH]c2C)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-11-13(17(25)22-21-11)9-16(24)19-12-5-4-8-23(10-12)18-20-14-6-2-3-7-15(14)26-18/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,24)(H2,21,22,25)
• InChIKey: UJUFRVOLBVGPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.918849
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5296472
• LogD (pH = 7.4): 1.4245557
• Log P: 1.5316594
• 摩尔折射率: 111.0759 cm^3
• 极化性: 38.875294 Å^3
• 极化表面积: 86.36 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: 3
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 4