2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole

• ChemBase编号: 329789
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(c2oc(c3n[nH]cc3)cc2)ncc1)[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O1C[C@@H]([C@H](C1)n1ccnc1c1ccc(o1)c1n[nH]cc1)N1CCCC1
• InChI: InChI=1S/C18H21N5O2/c1-2-9-22(8-1)14-11-24-12-15(14)23-10-7-19-18(23)17-4-3-16(25-17)13-5-6-20-21-13/h3-7,10,14-15H,1-2,8-9,11-12H2,(H,20,21)/t14-,15-/m0/s1
• InChIKey: RMINVOQQGKBBHF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole
• IUPAC传统名: 2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazole
• 别名: 3-(5-{1-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-imidazol-2-yl}-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.106373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2865388
• LogD (pH = 7.4): 0.4671265
• Log P: 1.7462052
• 摩尔折射率: 103.7061 cm^3
• 极化性: 37.47054 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.11
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4