2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 771994
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-18-19-7-5-8-22(19)11-12-24(18)20(26)17-13-16-14-23(15(2)3)9-6-10-25(16)21-17/h5,7-8,13,15,18H,4,6,9-12,14H2,1-3H3
• InChIKey: YLPCHAJOBHWOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29310492
• LogD (pH = 7.4): 1.9464167
• Log P: 2.3237712
• 摩尔折射率: 115.0646 cm^3
• 极化性: 39.359917 Å^3
• 极化表面积: 46.3 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 3