N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 672927
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1c([nH]cc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cc[nH]c1C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-14-18(7-8-20-14)19(25)21-12-15-11-17-13-23(9-10-24(17)22-15)16-5-3-2-4-6-16/h7-8,11,16,20H,2-6,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: XTJSBJJANSKEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14377706
• LogD (pH = 7.4): 1.5651947
• Log P: 2.049956
• 摩尔折射率: 110.4008 cm^3
• 极化性: 37.43846 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 1.52
• LOG S: -2.99
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4