3-(5-methylthiophen-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 583827
• 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)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H20N6OS/c1-12-2-3-16(26-12)14-10-15(23-22-14)18(25)21-13-4-8-24(9-5-13)17-11-19-6-7-20-17/h2-3,6-7,10-11,13H,4-5,8-9H2,1H3,(H,21,25)(H,22,23)
• InChIKey: LAYKFDLRBUCXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[1-(2-pyrazinyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.804616
• LogD (pH = 7.4): 1.7941414
• Log P: 1.8048708
• 摩尔折射率: 102.2577 cm^3
• 极化性: 38.7826 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: 1.16
• LOG S: -2.88
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4