4-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine

• ChemBase编号: 542649
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(nnc1C1CCOCC1)CN(CC2Cc1nc[nH]c1)c1ccncc1
• Canonical SMILES: O1CCC(CC1)c1nnc2n1C(Cc1c[nH]cn1)CN(C2)c1ccncc1
• InChI: InChI=1S/C19H23N7O/c1-5-20-6-2-16(1)25-11-17(9-15-10-21-13-22-15)26-18(12-25)23-24-19(26)14-3-7-27-8-4-14/h1-2,5-6,10,13-14,17H,3-4,7-9,11-12H2,(H,21,22)
• InChIKey: YDCFNICUNODYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine
• IUPAC传统名: 4-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine
• 别名: 5-(1H-imidazol-4-ylmethyl)-7-(4-pyridinyl)-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

Provided by Chembridge

• Log P: -0.7
• LOG S: -2.58
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 102.9742 cm^3
• 极化性: 38.09766 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.336833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6602956
• LogD (pH = 7.4): -0.7229995
• Log P: 0.16281158