2-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 766905
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12n(nc(c1)CNC1Cc3c(C1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC1Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C19H25N5O/c1-22(2)19(25)23-7-8-24-18(13-23)11-17(21-24)12-20-16-9-14-5-3-4-6-15(14)10-16/h3-6,11,16,20H,7-10,12-13H2,1-2H3
• InChIKey: YSBSMDACXVNLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5950963
• LogD (pH = 7.4): 0.08887436
• Log P: 1.1842904
• 摩尔折射率: 109.2271 cm^3
• 极化性: 37.39573 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.82
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3