N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 360722
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)C1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-20(11-7-8-16-14-19-21(2)15-16)17(23)18(9-3-4-10-18)22-12-5-6-13-22/h14-15H,3-13H2,1-2H3
• InChIKey: ZPVBRKMBWWPOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.084007
• LogD (pH = 7.4): 0.4368353
• Log P: 2.182772
• 摩尔折射率: 104.5543 cm^3
• 极化性: 35.953785 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6