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

• ChemBase编号: 690908
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c27-21(20-18-8-4-5-9-19(18)28-24-20)22-13-15-12-17-14-25(10-11-26(17)23-15)16-6-2-1-3-7-16/h12,16H,1-11,13-14H2,(H,22,27)
• InChIKey: YXUKZRPWWXAAAQ-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)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3265705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54352176
• LogD (pH = 7.4): 2.2524889
• Log P: 2.7372544
• 摩尔折射率: 119.076 cm^3
• 极化性: 40.46059 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4