1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 332033
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H23N5O3/c1-13-3-4-16(26-13)15(22-7-9-25-10-8-22)12-19-17(24)14-11-20-23-6-5-21(2)18(14)23/h3-6,11,15H,7-10,12H2,1-2H3,(H,19,24)
• InChIKey: DUTWFQMIQMKIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2308235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6437062
• LogD (pH = 7.4): 0.99684185
• Log P: 1.0038503
• 摩尔折射率: 107.5434 cm^3
• 极化性: 36.3989 Å^3
• 极化表面积: 76.94 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 5