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

• ChemBase编号: 654792
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCCC3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-15(2)23-14-17(13-20-23)19(25)22-11-7-16(8-12-22)5-6-18(24)21-9-3-4-10-21/h13-16H,3-12H2,1-2H3
• InChIKey: CDBIRPDTFRCHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2249568
• LogD (pH = 7.4): 1.2249689
• Log P: 1.224969
• 摩尔折射率: 109.7152 cm^3
• 极化性: 37.283356 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -3.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4