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

• ChemBase编号: 587278
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(c(c2c1cccc2)CN(Cc1c2c(n[nH]1)CCC2)C)C)CC(=O)N
• Canonical SMILES: CN(Cc1c(C)n(c2c1cccc2)CC(=O)N)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C20H25N5O/c1-13-16(14-6-3-4-9-19(14)25(13)12-20(21)26)10-24(2)11-18-15-7-5-8-17(15)22-23-18/h3-4,6,9H,5,7-8,10-12H2,1-2H3,(H2,21,26)(H,22,23)
• InChIKey: NWIFCQHWSGAURN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49661073
• LogD (pH = 7.4): 1.2635753
• Log P: 1.9379424
• 摩尔折射率: 104.2753 cm^3
• 极化性: 40.27785 Å^3
• 极化表面积: 79.94 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.43
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 6