N-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 472677
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(C(Cc1nccnc1)C)C
• Canonical SMILES: CC(N(C(=O)c1n[nH]c2c1CCC2)C)Cc1cnccn1
• InChI: InChI=1S/C15H19N5O/c1-10(8-11-9-16-6-7-17-11)20(2)15(21)14-12-4-3-5-13(12)18-19-14/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)
• InChIKey: IPHYNSQUCLZUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-methyl-N-(1-methyl-2-pyrazin-2-ylethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7572314
• LogD (pH = 7.4): 0.75723946
• Log P: 0.7572397
• 摩尔折射率: 80.0527 cm^3
• 极化性: 29.803196 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4