ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 763185
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1Cc2n(cnc2)CC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C13H17N5O2/c1-2-20-13(19)12-10(5-15-16-12)7-17-3-4-18-9-14-6-11(18)8-17/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: VSHAKWWGHAGISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1549836
• LogD (pH = 7.4): 0.3085463
• Log P: 0.34311715
• 摩尔折射率: 75.0626 cm^3
• 极化性: 27.939283 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -0.86
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5