N-[(5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 325189
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1scc(c1)CN1CCCC1)CC2
• Canonical SMILES: CC(=O)NCc1cc2n(n1)CCN(C2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-15(25)20-10-17-9-18-12-23(6-7-24(18)21-17)13-19-8-16(14-26-19)11-22-4-2-3-5-22/h8-9,14H,2-7,10-13H2,1H3,(H,20,25)
• InChIKey: OLRNNGZYZKYOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-[(5-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.05224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4869237
• LogD (pH = 7.4): -0.32354262
• Log P: 1.1016145
• 摩尔折射率: 116.3938 cm^3
• 极化性: 40.19913 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6