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

• ChemBase编号: 318981
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H29N5OS/c1-14-5-6-19(27-14)17-12-18(23-22-17)20(26)21-15-4-3-9-25(13-15)16-7-10-24(2)11-8-16/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: NKPILMTXRZKDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.803835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4116542
• LogD (pH = 7.4): 0.2365817
• Log P: 1.4364243
• 摩尔折射率: 110.9898 cm^3
• 极化性: 43.20492 Å^3
• 极化表面积: 64.26 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: 3.6
• LOG S: -4.1
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4