N-[1-(1H-indol-5-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 697546
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C19H17N5O/c1-12(14-2-3-16-15(10-14)6-9-21-16)22-19(25)18-11-17(23-24-18)13-4-7-20-8-5-13/h2-12,21H,1H3,(H,22,25)(H,23,24)
• InChIKey: INMNUMCGLLOYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1H-indol-5-yl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.331318
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3179903
• LogD (pH = 7.4): 2.321914
• Log P: 2.3269608
• 摩尔折射率: 96.3232 cm^3
• 极化性: 38.544533 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4