N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 543555
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4OS/c1-14-7-8-19(26-14)17-11-18(23-22-17)20(25)21-9-4-10-24-12-15-5-2-3-6-16(15)13-24/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KTLHQKHMHIFURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.021712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0056584
• LogD (pH = 7.4): 2.7258801
• Log P: 3.028875
• 摩尔折射率: 106.3601 cm^3
• 极化性: 40.948315 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6