1-(2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 753510
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)16-13-17(21(3)20-16)19(25)23-11-7-15(8-12-23)6-10-22-9-4-5-18(22)24/h13-15H,4-12H2,1-3H3
• InChIKey: LHNBWRZUJJWORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3018367
• LogD (pH = 7.4): 1.3019099
• Log P: 1.3019109
• 摩尔折射率: 109.6172 cm^3
• 极化性: 37.205956 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5