(1R,3S)-3-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}cyclopentan-1-amine

• ChemBase编号: 516948
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c12n(nc(c1)C)CCN(C(=O)[C@@H]1C[C@H](N)CC1)C2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C13H20N4O/c1-9-6-12-8-16(4-5-17(12)15-9)13(18)10-2-3-11(14)7-10/h6,10-11H,2-5,7-8,14H2,1H3/t10-,11+/m0/s1
• InChIKey: RGVRBTJUPFMNKH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4006965
• LogD (pH = 7.4): -2.9956665
• Log P: -0.37542343
• 摩尔折射率: 80.2035 cm^3
• 极化性: 26.751707 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.92
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 1