N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 752725
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C17H19N5OS/c1-10-6-7-16(24-10)13-8-14(20-19-13)17(23)22(2)9-15-11-4-3-5-12(11)18-21-15/h6-8H,3-5,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: HLWCREUQPCXFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-thienyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.962534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.833154
• LogD (pH = 7.4): 2.8219733
• Log P: 2.833416
• 摩尔折射率: 95.8956 cm^3
• 极化性: 36.080368 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4