1-cyclopentyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 733382
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-9-15(2)24(22-14)13-20(7-8-20)12-21-19(26)16-10-18(25)23(11-16)17-5-3-4-6-17/h9,16-17H,3-8,10-13H2,1-2H3,(H,21,26)
• InChIKey: NYNVKLKYOZLSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.64306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91955197
• LogD (pH = 7.4): 0.92253727
• Log P: 0.9225755
• 摩尔折射率: 110.9287 cm^3
• 极化性: 38.528736 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.21
• LOG S: -2.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6