3-(5-methylthiophen-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 444740
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20N6OS/c1-12-5-6-16(26-12)14-10-15(23-22-14)17(25)21-13-4-2-9-24(11-13)18-19-7-3-8-20-18/h3,5-8,10,13H,2,4,9,11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: DOHRONUZLDOEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.989764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8561237
• LogD (pH = 7.4): 2.8476543
• Log P: 2.8584368
• 摩尔折射率: 102.6475 cm^3
• 极化性: 38.785793 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.02
• LOG S: -3.61
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4