3-{3-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 619084
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(Cc1cn(c2c1cccc2)CCC(=O)N)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C20H25N5O/c1-24(13-18-16-6-4-7-17(16)22-23-18)11-14-12-25(10-9-20(21)26)19-8-3-2-5-15(14)19/h2-3,5,8,12H,4,6-7,9-11,13H2,1H3,(H2,21,26)(H,22,23)
• InChIKey: BIEOXOZSIYNPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC传统名: 3-{3-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]indol-1-yl}propanamide
• 别名: 3-(3-{[methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.631502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4027462
• LogD (pH = 7.4): 1.34876
• Log P: 1.9753938
• 摩尔折射率: 103.825 cm^3
• 极化性: 40.359013 Å^3
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 7