N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 598068
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H20N4OS/c1-13-2-7-20(27-13)18-11-19(24-23-18)21(26)25(16-4-5-16)12-14-3-6-17-15(10-14)8-9-22-17/h2-3,6-11,16,22H,4-5,12H2,1H3,(H,23,24)
• InChIKey: HLSIODVUGPCQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.956213
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2401547
• LogD (pH = 7.4): 4.2287006
• Log P: 4.2403073
• 摩尔折射率: 108.1154 cm^3
• 极化性: 42.7998 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.16
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5