4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 469137
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1nccn1CCOC
• InChI: InChI=1S/C18H27N5O2/c1-3-4-16-15(13-20-21-16)18(24)23-8-5-14(6-9-23)17-19-7-10-22(17)11-12-25-2/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: LXHYSTULZTUVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.472991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63033015
• LogD (pH = 7.4): 1.2733567
• Log P: 1.3028944
• 摩尔折射率: 97.5685 cm^3
• 极化性: 36.466473 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7