N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 655577
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H23N5O2/c1-16(2,3)13(8-21-6-5-17-10-21)18-15(22)14-11-9-23-7-4-12(11)19-20-14/h5-6,10,13H,4,7-9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: UWAPNWXEXQFHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.655207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40206826
• LogD (pH = 7.4): 0.84751385
• Log P: 0.8343682
• 摩尔折射率: 87.9661 cm^3
• 极化性: 32.875187 Å^3
• 极化表面积: 84.83 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: 2
• Log P: -0.27
• LOG S: -2.59
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5