3-{1-ethyl-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: 793784
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2c(ncc2)C(C)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H26N6O/c1-4-17-18-6-5-8-24(18)10-11-26(17)20(27)16-12-15(22-23-16)13-25-9-7-21-19(25)14(2)3/h5-9,12,14,17H,4,10-11,13H2,1-3H3,(H,22,23)
• InChIKey: TUJOQZHDVACWSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.470038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8314612
• LogD (pH = 7.4): 2.6444132
• Log P: 2.7931466
• 摩尔折射率: 105.3483 cm^3
• 极化性: 39.376465 Å^3
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.28
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 3