N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(2H-indazol-2-yl)acetamide

• ChemBase编号: 850263
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc2c(c1)cccc2)CC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C(Cn1cc2c(n1)cccc2)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(14-24-12-16-8-4-5-9-18(16)22-24)21-17-10-20(26)23(13-17)11-15-6-2-1-3-7-15/h4-5,8-9,12,15,17H,1-3,6-7,10-11,13-14H2,(H,21,25)
• InChIKey: KLCGDAWTKAUARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(2H-indazol-2-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(indazol-2-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(2H-indazol-2-yl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.0290654
• LogD (pH = 7.4): 2.0290804
• Log P: 2.0290806
• 摩尔折射率: 109.6889 cm^3
• 极化性: 39.543743 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.363149
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 4.06
• LOG S: -3.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1