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

• ChemBase编号: 573960
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(cc(n1)CN(CCC)C)CN(Cc1n(cc(c1)C(=O)C)C)CC2
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CC2)Cc1cc(cn1C)C(=O)C)C
• InChI: InChI=1S/C19H29N5O/c1-5-6-21(3)12-17-10-19-14-23(7-8-24(19)20-17)13-18-9-16(15(2)25)11-22(18)4/h9-11H,5-8,12-14H2,1-4H3
• InChIKey: XVINTFHAPPBLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-5-[(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-methyl-5-[(2-{[methyl(propyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]pyrrol-3-yl}ethanone
• 别名: 1-(1-methyl-5-{[2-{[methyl(propyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8042857
• LogD (pH = 7.4): 1.0016629
• Log P: 1.4988598
• 摩尔折射率: 113.2541 cm^3
• 极化性: 38.746952 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: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.1
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 7