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

• ChemBase编号: 424108
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H24N6O2/c1-21(10-13-7-14(11-24-2)19-18-13)16(23)4-3-12-8-15-9-17-5-6-22(15)20-12/h7-8,17H,3-6,9-11H2,1-2H3,(H,18,19)
• InChIKey: BOHSSTGFHFXGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.776081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9018905
• LogD (pH = 7.4): -1.2280506
• Log P: -0.78951985
• 摩尔折射率: 102.4407 cm^3
• 极化性: 34.593067 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.38
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7