N-[(5-methoxy-1H-indol-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 673735
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)24-6-7-25-16(12-24)10-19(23-25)20(26)21-11-15-8-14-9-17(27-3)4-5-18(14)22-15/h4-5,8-10,13,22H,6-7,11-12H2,1-3H3,(H,21,26)
• InChIKey: PALVMDFICGOKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0113283
• LogD (pH = 7.4): 1.873738
• Log P: 1.9100934
• 摩尔折射率: 116.2229 cm^3
• 极化性: 40.891903 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5