N-propyl-3-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 439441
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C17H18N4OS/c1-2-8-21(11-13-5-9-23-12-13)17(22)16-10-15(19-20-16)14-3-6-18-7-4-14/h3-7,9-10,12H,2,8,11H2,1H3,(H,19,20)
• InChIKey: IFLAHVUWSFKUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-3-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-propyl-5-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-propyl-3-pyridin-4-yl-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.304996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.686104
• LogD (pH = 7.4): 2.6897192
• Log P: 2.695072
• 摩尔折射率: 92.093 cm^3
• 极化性: 35.632965 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.37
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6