N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

• ChemBase编号: 384949
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H21FN4O/c1-11-14(12-5-3-7-15(20)19(12)21-11)9-18(25)24(2)10-17-13-6-4-8-16(13)22-23-17/h3,5,7,21H,4,6,8-10H2,1-2H3,(H,22,23)
• InChIKey: KDLJSWCZHFFLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.44
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.5219097
• LogD (pH = 7.4): 2.5226789
• Log P: 2.5226886
• 摩尔折射率: 96.0687 cm^3
• 极化性: 36.55789 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.549209
• 质子受体: 2