N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 622661
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H24N4O/c1-4-16-12(3)15-9-11(2)8-13(18(15)22-16)10-21-20(25)19-14-6-5-7-17(14)23-24-19/h8-9,22H,4-7,10H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: IGGIADKDJPGPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.023213
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.081533
• LogD (pH = 7.4): 4.0815363
• Log P: 4.0815372
• 摩尔折射率: 101.7164 cm^3
• 极化性: 38.388233 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.47
• LOG S: -4.62
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4