N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 822042
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n12c(cc(n1)CNC(=O)C1(N3CCCC3)CCCC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C21H35N5O/c1-17(2)15-24-11-12-26-19(16-24)13-18(23-26)14-22-20(27)21(7-3-4-8-21)25-9-5-6-10-25/h13,17H,3-12,14-16H2,1-2H3,(H,22,27)
• InChIKey: XLBHGXNFCHHUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.251991
• LogD (pH = 7.4): 0.23696148
• Log P: 2.241514
• 摩尔折射率: 119.9748 cm^3
• 极化性: 42.27261 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6