N-cyclopropyl-5-(1-methylpiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 736252
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(CCC1)C)CC2)C(=O)NC1CC1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C17H25N5O2/c1-20-6-2-3-12(10-20)17(24)21-7-8-22-14(11-21)9-15(19-22)16(23)18-13-4-5-13/h9,12-13H,2-8,10-11H2,1H3,(H,18,23)
• InChIKey: NFOBVWZMTWOYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1-methylpiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1-methylpiperidine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(1-methylpiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.350132
• LogD (pH = 7.4): -1.7926642
• Log P: -0.113862336
• 摩尔折射率: 102.0704 cm^3
• 极化性: 34.499687 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3