N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 606403
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCCCc1c([nH]nc1C)C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CCCNC(=O)c1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C19H24N4O/c1-11-12(2)21-18-15(11)7-5-8-17(18)19(24)20-10-6-9-16-13(3)22-23-14(16)4/h5,7-8,21H,6,9-10H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: ZSBZKTUZPVAUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.69502
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9486804
• LogD (pH = 7.4): 2.9520817
• Log P: 2.9521253
• 摩尔折射率: 98.7077 cm^3
• 极化性: 37.353165 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.35
• LOG S: -4.43
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5