1-[1-(pyridin-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 449534
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(c2n(ccc2)CC1)c1ncccc1)C)C
• Canonical SMILES: O=C(N1CCn2c(C1c1ccccn1)ccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H25N5O/c1-15-17(16(2)24(3)23-15)9-10-20(27)26-14-13-25-12-6-8-19(25)21(26)18-7-4-5-11-22-18/h4-8,11-12,21H,9-10,13-14H2,1-3H3
• InChIKey: IQWXQGANUPHQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(pyridin-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(2-pyridinyl)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.58
• 极化表面积: 55.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0234995
• LogD (pH = 7.4): 2.031401
• Log P: 2.0315022
• 摩尔折射率: 116.0822 cm^3
• 极化性: 39.93656 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4