1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 722794
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H25N5O2/c1-25-12-11-22-10-7-19-17(22)13-5-8-23(9-6-13)18(24)16-14-3-2-4-15(14)20-21-16/h7,10,13H,2-6,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: DMDAQQKTRIXPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.947941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51163095
• LogD (pH = 7.4): 1.1545496
• Log P: 1.1840492
• 摩尔折射率: 96.2898 cm^3
• 极化性: 35.676308 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.68
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5