2-[(cyclohexylamino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 782004
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c12n(nc(c1)CNC1CCCCC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC1CCCCC1)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-19(2)16(22)20-8-9-21-15(12-20)10-14(18-21)11-17-13-6-4-3-5-7-13/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: SBQHUSHPPQOXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclohexylamino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(cyclohexylamino)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[(cyclohexylamino)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): -2.0597851
• LogD (pH = 7.4): -0.46520108
• Log P: 0.870771
• 摩尔折射率: 97.8939 cm^3
• 极化性: 33.486774 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: 1.09
• LOG S: -2.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3