(3R,4S)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 684120
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C17H23N5O2/c1-10-3-4-15(24-10)11-8-22(9-13(11)18)17(23)16-12-7-21(2)6-5-14(12)19-20-16/h3-4,11,13H,5-9,18H2,1-2H3,(H,19,20)/t11-,13-/m0/s1
• InChIKey: UWGDFOJMVYGCDK-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 9.92634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6371264
• LogD (pH = 7.4): -1.7586591
• Log P: -0.48326918
• 摩尔折射率: 92.447 cm^3
• 极化性: 34.470207 Å^3
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.91
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 2