4-[3-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2,5-dimethyl-1H-pyrrol-1-yl]-4H-1,2,4-triazole

• ChemBase编号: 739059
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(c2n(ccc2)CC1)CC)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H24N6/c1-4-17-18-6-5-7-21(18)8-9-22(17)11-16-10-14(2)24(15(16)3)23-12-19-20-13-23/h5-7,10,12-13,17H,4,8-9,11H2,1-3H3
• InChIKey: FFCRRBLESNLXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2,5-dimethyl-1H-pyrrol-1-yl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[3-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2,5-dimethylpyrrol-1-yl]-1,2,4-triazole
• 别名: 2-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-1-ethyl-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): -0.26521644
• LogD (pH = 7.4): 0.9971132
• Log P: 1.1061727
• 摩尔折射率: 101.2287 cm^3
• 极化性: 36.133408 Å^3
• 极化表面积: 43.81 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.82
• 极化表面积: 43.81 Å^2
• 可自由旋转的化学键: 4