N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 714529
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C1(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)(CC1)Cn1nccc1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C21H26N4O/c1-4-18-15(3)17-11-14(2)10-16(19(17)24-18)12-22-20(26)21(6-7-21)13-25-9-5-8-23-25/h5,8-11,24H,4,6-7,12-13H2,1-3H3,(H,22,26)
• InChIKey: NOXPHNTWYCEINF-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]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.615017
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7401383
• LogD (pH = 7.4): 3.74027
• Log P: 3.7402716
• 摩尔折射率: 115.1928 cm^3
• 极化性: 40.604504 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.18
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6