3,4,7-trimethyl-N-propyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 863361
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1ccncc1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O/c1-5-12-24(13-17-8-10-22-11-9-17)21(25)20-16(4)18-14(2)6-7-15(3)19(18)23-20/h6-11,23H,5,12-13H2,1-4H3
• InChIKey: PGIJZCUTYHADGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-propyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-propyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-propyl-N-(4-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.106796
• LogD (pH = 7.4): 4.214777
• Log P: 4.2163963
• 摩尔折射率: 102.7457 cm^3
• 极化性: 39.759945 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.67
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5