1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 499252
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H24N4O/c1-13-17-7-4-10-21(17)11-12-22(13)18(23)9-8-16-14-5-2-3-6-15(14)19-20-16/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: NKNNIOZCRHWALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-[3-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2833104
• LogD (pH = 7.4): 2.283502
• Log P: 2.2835047
• 摩尔折射率: 90.9549 cm^3
• 极化性: 34.282887 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.72
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3