N-[(5-methoxy-1H-indol-2-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 405236
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cc2c([nH]1)ccc(c2)OC)C
• InChI: InChI=1S/C18H22N4O2/c1-4-5-13-10-17(22(2)21-13)18(23)19-11-14-8-12-9-15(24-3)6-7-16(12)20-14/h6-10,20H,4-5,11H2,1-3H3,(H,19,23)
• InChIKey: GMNIIRPEVIFJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4811535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.257371
• LogD (pH = 7.4): 2.2574618
• Log P: 2.257463
• 摩尔折射率: 104.6732 cm^3
• 极化性: 36.330696 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.34
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6