2-(3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 405013
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)Cn2nc(cc2)C)CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)Cn1ccc(n1)C)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)12-21-8-5-17(6-9-21)18-7-10-22(13-18)19(24)14-23-11-4-16(3)20-23/h4,11,15,17-18H,5-10,12-14H2,1-3H3
• InChIKey: AKFFNBZNQAYYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1-isobutyl-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8254215
• LogD (pH = 7.4): -0.96343577
• Log P: 1.6406338
• 摩尔折射率: 108.6844 cm^3
• 极化性: 37.797016 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4