N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 680265
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H23ClN4O2/c1-23-16-8-4-7-14(20)18(16)15(22-23)10-21-19(26)12-9-17(25)24(11-12)13-5-2-3-6-13/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3,(H,21,26)
• InChIKey: YNAYYLGJLFWUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.486003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6508787
• LogD (pH = 7.4): 1.6508813
• Log P: 1.6508816
• 摩尔折射率: 110.4989 cm^3
• 极化性: 39.503445 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4