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

• ChemBase编号: 864350
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(nc(c1)CN(Cc1cnccc1)C)CCN(C(=O)CCn1cccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CCn1cccc1)Cc1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-24(15-18-5-4-7-22-14-18)16-19-13-20-17-26(11-12-27(20)23-19)21(28)6-10-25-8-2-3-9-25/h2-5,7-9,13-14H,6,10-12,15-17H2,1H3
• InChIKey: DRZWMUAFCOAMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[methyl(pyridin-3-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-(2-{[methyl(pyridin-3-ylmethyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(pyrrol-1-yl)propan-1-one
• 别名: N-methyl-1-(3-pyridinyl)-N-({5-[3-(1H-pyrrol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06788288
• LogD (pH = 7.4): 1.0165713
• Log P: 1.0626903
• 摩尔折射率: 120.0138 cm^3
• 极化性: 41.703384 Å^3
• 极化表面积: 59.19 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: 0.55
• LOG S: -1.13
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7