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

• ChemBase编号: 823748
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c12n(nc(c1)CN(Cc1n(ccn1)C)C)CCN(C(=O)Cc1cscc1)C2
• Canonical SMILES: CN(Cc1nccn1C)Cc1nn2c(c1)CN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C19H24N6OS/c1-22(13-18-20-4-5-23(18)2)11-16-10-17-12-24(6-7-25(17)21-16)19(26)9-15-3-8-27-14-15/h3-5,8,10,14H,6-7,9,11-13H2,1-2H3
• InChIKey: ZKGXLUOKJOVMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(thiophen-3-yl)ethanone
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[5-(3-thienylacetyl)-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): 0.24886674
• LogD (pH = 7.4): 0.837808
• Log P: 0.8583692
• 摩尔折射率: 117.3231 cm^3
• 极化性: 40.29717 Å^3
• 极化表面积: 59.19 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: 0
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6