N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide

• ChemBase编号: 648813
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(ncn(n1)CC)NC(=O)c1ccc(CN2C(c3n(ccc3)CC2)C)cc1
• Canonical SMILES: CCn1cnc(n1)NC(=O)c1ccc(cc1)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C20H24N6O/c1-3-26-14-21-20(23-26)22-19(27)17-8-6-16(7-9-17)13-25-12-11-24-10-4-5-18(24)15(25)2/h4-10,14-15H,3,11-13H2,1-2H3,(H,22,23,27)
• InChIKey: CIKZXAQAZAHMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.927362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3188804
• LogD (pH = 7.4): 2.781155
• Log P: 2.9765463
• 摩尔折射率: 119.5017 cm^3
• 极化性: 39.689056 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.32
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5