1-cyclopropyl-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 718955
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nn(c2c1cc(cc2)C)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H22N4O2/c1-11-3-6-16-14(7-11)15(20-21(16)2)9-19-18(24)12-8-17(23)22(10-12)13-4-5-13/h3,6-7,12-13H,4-5,8-10H2,1-2H3,(H,19,24)
• InChIKey: WHWLHPAYPLUXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(1,5-dimethylindazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.165911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6711145
• LogD (pH = 7.4): 0.67112094
• Log P: 0.67112106
• 摩尔折射率: 101.5333 cm^3
• 极化性: 35.69234 Å^3
• 极化表面积: 67.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.01
• 极化表面积: 67.23 Å^2