4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 553430
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H30N4O2/c1-15-14-16(2)23(20-15)11-5-6-18(24)21-12-7-17(8-13-21)19(25)22-9-3-4-10-22/h14,17H,3-13H2,1-2H3
• InChIKey: LMIYMRQALVGYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49235964
• LogD (pH = 7.4): 0.49538308
• Log P: 0.49542177
• 摩尔折射率: 109.3957 cm^3
• 极化性: 37.41374 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: 1.56
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5