N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 506609
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)c2n(nc1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-6-7-18(26-12)15-10-22(11-16(15)21-13(2)24)19(25)14-9-20-23-8-4-3-5-17(14)23/h3-9,15-16H,10-11H2,1-2H3,(H,21,24)/t15-,16-/m1/s1
• InChIKey: KCEGPLJFFHIVDZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.884387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7493366
• LogD (pH = 7.4): 0.74934715
• Log P: 0.74934727
• 摩尔折射率: 106.6551 cm^3
• 极化性: 36.562958 Å^3
• 极化表面积: 79.85 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 3