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

• ChemBase编号: 725328
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C16H24N6O2/c1-11(2)21-4-5-22-14(9-21)7-15(20-22)16(23)17-8-12-6-13(10-24-3)19-18-12/h6-7,11H,4-5,8-10H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: GTEHJHCDPAPKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-{[5-(methoxymethyl)-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: 11.775354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6683639
• LogD (pH = 7.4): 0.19406208
• Log P: 0.23043534
• 摩尔折射率: 103.4055 cm^3
• 极化性: 34.3934 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.14
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6