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

• ChemBase编号: 651483
• 分子式: C19H27ClN6O
• 平均质量: 390.91028
• 单一同位素质量: 390.19348719
• SMILES: c12n(nc(c1)CNC(=O)CCn1ncc(c1)Cl)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1ncc(c1)Cl)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27ClN6O/c20-15-11-22-25(13-15)7-6-19(27)21-12-16-10-18-14-24(8-9-26(18)23-16)17-4-2-1-3-5-17/h10-11,13,17H,1-9,12,14H2,(H,21,27)
• InChIKey: KQNWNUZJSXCUDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.446114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3339222
• LogD (pH = 7.4): 1.3750645
• Log P: 1.8598286
• 摩尔折射率: 127.7283 cm^3
• 极化性: 40.597828 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.36
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6