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

• ChemBase编号: 490197
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCn1ccnc1C
• InChI: InChI=1S/C20H22N6O/c1-15-21-8-10-25(15)12-11-24(2)20(27)18-13-17(22-23-18)14-26-9-7-16-5-3-4-6-19(16)26/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: RFLJSLRUMZYNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.587974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94644886
• LogD (pH = 7.4): 1.714075
• Log P: 1.9581765
• 摩尔折射率: 105.0997 cm^3
• 极化性: 40.229992 Å^3
• 极化表面积: 71.74 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: 1
• Log P: 2.03
• LOG S: -4.98
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6