1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 620868
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C18H21N5O2/c1-21-8-9-23-17(21)16(11-20-23)18(24)22(13-15-3-2-10-25-15)12-14-4-6-19-7-5-14/h4-9,11,15H,2-3,10,12-13H2,1H3
• InChIKey: YNVGOQYTNLAWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1991234
• LogD (pH = 7.4): 1.3071043
• Log P: 1.3087239
• 摩尔折射率: 104.2335 cm^3
• 极化性: 35.31345 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.97
• LOG S: -1.2
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5