N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 518109
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-2-25-13-21-24-18(25)7-9-20-19(27)16-11-15(22-23-16)12-26-10-8-14-5-3-4-6-17(14)26/h3-6,8,10-11,13H,2,7,9,12H2,1H3,(H,20,27)(H,22,23)
• InChIKey: SQPMXQLRKBTXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.697661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2402896
• LogD (pH = 7.4): 1.2199059
• Log P: 1.2407235
• 摩尔折射率: 105.2771 cm^3
• 极化性: 39.34598 Å^3
• 极化表面积: 93.42 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.25
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7