6-methyl-2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 507319
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC1c1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H21N5O2/c1-12-5-7-14-15(10-12)23-20(22-14)18-4-3-9-26(18)21(27)17-11-16(24-25-17)19-8-6-13(2)28-19/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: RLLUZXGNPDJTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.65485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.840865
• LogD (pH = 7.4): 2.9779484
• Log P: 3.0033798
• 摩尔折射率: 105.9771 cm^3
• 极化性: 41.879204 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3