N-cyclopropyl-3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide

• ChemBase编号: 435071
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H32N4O/c1-22(2)16-4-3-15(20(22)11-16)13-25-9-10-26-19(14-25)12-18(24-26)7-8-21(27)23-17-5-6-17/h3,12,16-17,20H,4-11,13-14H2,1-2H3,(H,23,27)/t16-,20-/m0/s1
• InChIKey: VUBAPQSKOPIHIK-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• 别名: N-cyclopropyl-3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.433562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30963877
• LogD (pH = 7.4): 1.7731166
• Log P: 1.9689771
• 摩尔折射率: 119.0632 cm^3
• 极化性: 41.619144 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6