3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 794748
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2c(ncc2)C(C)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)18-20-6-8-24(18)12-15-11-16(22-21-15)19(26)25-10-9-23-7-4-5-17(23)14(25)3/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,21,22)
• InChIKey: GALYOZPTOWMNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-[(2-isopropylimidazol-1-yl)methyl]-5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2H-pyrazole
• 别名: 2-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 极化性: 37.538143 Å^3
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.471272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.308939
• LogD (pH = 7.4): 2.121901
• Log P: 2.2706242
• 摩尔折射率: 100.8243 cm^3

Provided by Chembridge

• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.37