N-cyclopropyl-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 724591
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nn2c(c1)CN(Cc1n[nH]c(c1)CC(C)C)CC2)C(=O)NC1CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCn2c(C1)cc(n2)C(=O)NC1CC1)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)7-14-8-15(21-20-14)10-23-5-6-24-16(11-23)9-17(22-24)18(25)19-13-3-4-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: ADTYYKXUDYDPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.950258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5503659
• LogD (pH = 7.4): 1.5801176
• Log P: 1.5805105
• 摩尔折射率: 108.828 cm^3
• 极化性: 36.555058 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.96
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6