1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 445290
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H25N5O2/c1-25-11-10-22-9-6-19-17(22)14-4-7-23(8-5-14)18(24)16-12-15(20-21-16)13-2-3-13/h6,9,12-14H,2-5,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: FAMZAWKRASFEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 9.687698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18505569
• LogD (pH = 7.4): 0.8259071
• Log P: 0.8575872
• 摩尔折射率: 95.6173 cm^3
• 极化性: 35.74805 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6