N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 791875
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H21N5O3/c1-11-4-5-17(27-11)15-9-23(10-16(15)22-13(3)25)19(26)14-8-20-18-6-7-21-24(18)12(14)2/h4-8,15-16H,9-10H2,1-3H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: QQZQJHQDMRQJIJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.7575245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09865985
• LogD (pH = 7.4): 0.09869772
• Log P: 0.09869822
• 摩尔折射率: 109.6005 cm^3
• 极化性: 36.806923 Å^3
• 极化表面积: 92.74 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 92.74 Å^2
• 可自由旋转的化学键: 3