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

• ChemBase编号: 445760
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1c3c(CC1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C23H30N4O/c28-23(22-11-10-17-6-4-5-9-21(17)22)24-15-18-14-20-16-26(12-13-27(20)25-18)19-7-2-1-3-8-19/h4-6,9,14,19,22H,1-3,7-8,10-13,15-16H2,(H,24,28)
• InChIKey: NSIMHNDJSTXMHG-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)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1496218
• LogD (pH = 7.4): 2.8585944
• Log P: 3.3433578
• 摩尔折射率: 122.3572 cm^3
• 极化性: 42.972878 Å^3
• 极化表面积: 50.16 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: 2.57
• LOG S: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4