N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 862918
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H21N5OS/c1-12-3-6-17(25-12)14-11-15(22-21-14)18(24)19-8-2-10-23-16(7-9-20-23)13-4-5-13/h3,6-7,9,11,13H,2,4-5,8,10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: JHUOIMYMWVWCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.640275
• LogD (pH = 7.4): 2.630066
• Log P: 2.6407032
• 摩尔折射率: 110.5093 cm^3
• 极化性: 37.9985 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7