3-{5-[3-(1H-pyrrol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 389000
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(CC2)CCCn1cccc1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)CCCn1cccc1
• InChI: InChI=1S/C20H29N5O/c26-20(24-12-3-4-13-24)7-6-18-16-19-17-23(14-15-25(19)21-18)11-5-10-22-8-1-2-9-22/h1-2,8-9,16H,3-7,10-15,17H2
• InChIKey: XEKMWFWFSMXAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(1H-pyrrol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[3-(pyrrol-1-yl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-[3-(1H-pyrrol-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97175676
• LogD (pH = 7.4): 0.7473885
• Log P: 1.2586595
• 摩尔折射率: 114.6639 cm^3
• 极化性: 39.490063 Å^3
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 7