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

• ChemBase编号: 334978
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1n(C3CC3)ccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(20-7-4-10-25(20)18-8-9-18)22-14-16-13-19-15-24(11-12-26(19)23-16)17-5-2-1-3-6-17/h4,7,10,13,17-18H,1-3,5-6,8-9,11-12,14-15H2,(H,22,27)
• InChIKey: UWLIXJDQROLISI-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)-1-cyclopropyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-cyclopropylpyrrole-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-cyclopropyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26590353
• LogD (pH = 7.4): 1.9748753
• Log P: 2.4596364
• 摩尔折射率: 117.2365 cm^3
• 极化性: 40.3888 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5