N,N-dimethyl-2-({[4-(propan-2-yl)phenyl]formamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 776609
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)C(C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)C(C)C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)15-5-7-16(8-6-15)19(26)21-12-17-11-18-13-24(20(27)23(3)4)9-10-25(18)22-17/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,26)
• InChIKey: ALYBEYJQKGIQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[4-(propan-2-yl)phenyl]formamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(4-isopropylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(4-isopropylbenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.976945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5569226
• LogD (pH = 7.4): 1.55695
• Log P: 1.5569503
• 摩尔折射率: 116.4102 cm^3
• 极化性: 39.519165 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4