N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 498748
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Cc1c([nH]c2c1cc(cc2)F)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(F)cc2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H25FN4O/c1-13-8-14(2)26(25-13)12-21(6-7-21)11-23-20(27)10-17-15(3)24-19-5-4-16(22)9-18(17)19/h4-5,8-9,24H,6-7,10-12H2,1-3H3,(H,23,27)
• InChIKey: YSQPUOKQRZXQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.078146
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.594151
• LogD (pH = 7.4): 2.597136
• Log P: 2.5971742
• 摩尔折射率: 115.0932 cm^3
• 极化性: 40.23453 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: 2.6
• LOG S: -4.11
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6