N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 443376
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-2-24-10-8-20-18(24)12-21-19(26)16-11-15(22-23-16)13-25-9-7-14-5-3-4-6-17(14)25/h3-11H,2,12-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: UWQLHHJKTKQOCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.662236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4266666
• LogD (pH = 7.4): 1.9255904
• Log P: 1.9641623
• 摩尔折射率: 100.3615 cm^3
• 极化性: 38.382362 Å^3
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -5.69
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 5