1-(diphenylmethyl)-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 787995
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H23N5O/c1-18-22-13-8-14-27(22)15-16-28(18)24(30)21-17-29(26-25-21)23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17-18,23H,15-16H2,1H3
• InChIKey: AFFIJLOMOIFXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-(diphenylmethyl)-4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2,3-triazole
• 别名: 2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4058704
• LogD (pH = 7.4): 4.4058704
• Log P: 4.4058704
• 摩尔折射率: 127.309 cm^3
• 极化性: 43.979546 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.95
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4