N-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 678959
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C([C@@]12CC[C@@H](C1)C(C2=C)(C)C)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-13-20(2,3)14-6-7-21(13,11-14)19(27)24-8-9-25-16(12-24)10-17(23-25)18(26)22-15-4-5-15/h10,14-15H,1,4-9,11-12H2,2-3H3,(H,22,26)/t14-,21-/m0/s1
• InChIKey: HHMNUURKLFVDCU-QKKBWIMNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8182824
• LogD (pH = 7.4): 1.8182849
• Log P: 1.818285
• 摩尔折射率: 113.6965 cm^3
• 极化性: 39.348072 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3