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

• ChemBase编号: 632852
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(ncc(c1)CN1CC(CCC(=O)N2CCCC2)CCC1)C(C)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-16(2)23-15-18(12-20-23)14-21-9-5-6-17(13-21)7-8-19(24)22-10-3-4-11-22/h12,15-17H,3-11,13-14H2,1-2H3
• InChIKey: HISCJDIPXWCEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70678514
• LogD (pH = 7.4): 1.0672773
• Log P: 1.9463271
• 摩尔折射率: 109.3091 cm^3
• 极化性: 37.79347 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.87