4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 761815
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2CCC(CCn3c(ncc3)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C18H27N5O/c1-14(2)23-13-17(12-20-23)18(24)22-9-5-16(6-10-22)4-8-21-11-7-19-15(21)3/h7,11-14,16H,4-6,8-10H2,1-3H3
• InChIKey: QLPZSYFMXRXSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32492533
• LogD (pH = 7.4): 1.0927732
• Log P: 1.3378502
• 摩尔折射率: 106.3098 cm^3
• 极化性: 35.680077 Å^3
• 极化表面积: 55.95 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: 0.29
• LOG S: -3.16
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5