2-{[(2S)-2-amino-2-cyclohexylacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 465049
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c12n(nc(c1)CNC(=O)[C@H](C1CCCCC1)N)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@H](C1CCCCC1)N)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H30N6O2/c1-22(2)18(26)23-8-9-24-15(12-23)10-14(21-24)11-20-17(25)16(19)13-6-4-3-5-7-13/h10,13,16H,3-9,11-12,19H2,1-2H3,(H,20,25)/t16-/m0/s1
• InChIKey: QHAVLDWZZJHIIG-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.854564
• LogD (pH = 7.4): -1.2661093
• Log P: -0.1401236
• 摩尔折射率: 110.3989 cm^3
• 极化性: 38.40223 Å^3
• 极化表面积: 96.49 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.11
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4