N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 425127
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: n1(nc(cc1C)C)CCN(C(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H33N5O3/c1-16-14-17(2)26(22-16)13-12-23(3)21(29)18-7-8-20(28)25(15-18)11-5-10-24-9-4-6-19(24)27/h14,18H,4-13,15H2,1-3H3
• InChIKey: BFADJBSFGFOCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80226827
• LogD (pH = 7.4): -0.7993267
• Log P: -0.7992891
• 摩尔折射率: 122.2417 cm^3
• 极化性: 42.334778 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.53
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 8