N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 636695
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H21N5O2/c1-20-6-7-22-17(20)15(10-19-22)16(23)18-9-13-4-5-21(11-13)12-14-3-2-8-24-14/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,18,23)
• InChIKey: YOXXZBGIPUDNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.253608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7612758
• LogD (pH = 7.4): 0.0039275168
• Log P: 1.0287728
• 摩尔折射率: 101.1992 cm^3
• 极化性: 33.91694 Å^3
• 极化表面积: 67.71 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: 0.43
• LOG S: -1.95
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5