N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 837153
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CC1CC(=O)N(C1)C1CCCC1)C)C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-5-24-18(11-17(21-24)14(2)3)20(26)22(4)12-15-10-19(25)23(13-15)16-8-6-7-9-16/h11,14-16H,5-10,12-13H2,1-4H3
• InChIKey: GOXKUISGRIOZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-ethyl-5-isopropyl-N-methylpyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-1-ethyl-3-isopropyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8379265
• LogD (pH = 7.4): 1.8379954
• Log P: 1.8379964
• 摩尔折射率: 113.8602 cm^3
• 极化性: 39.043114 Å^3
• 极化表面积: 58.44 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: 0.95
• LOG S: -2.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6