3-[2-(3-propyl-1H-pyrazole-5-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine

• ChemBase编号: 552873
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(C(=O)c2[nH]nc(c2)CCC)C(c2n(ccc2)CC1)c1cnccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCn2c(C1c1cccnc1)ccc2
• InChI: InChI=1S/C19H21N5O/c1-2-5-15-12-16(22-21-15)19(25)24-11-10-23-9-4-7-17(23)18(24)14-6-3-8-20-13-14/h3-4,6-9,12-13,18H,2,5,10-11H2,1H3,(H,21,22)
• InChIKey: SKVYPDGJYHJOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-propyl-1H-pyrazole-5-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• IUPAC传统名: 3-[2-(5-propyl-2H-pyrazole-3-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 2-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1-(3-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.752575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.051989
• LogD (pH = 7.4): 2.112231
• Log P: 2.1149752
• 摩尔折射率: 96.6166 cm^3
• 极化性: 36.205578 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.56
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4