N-[(3S,5S)-5-(ethylcarbamoyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 774317
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H](C(=O)NCC)C[C@H](NC(=O)c2n[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)OC)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H21N5O5/c1-3-18-16(24)12-8-10(20-15(23)11-6-7-19-21-11)9-22(12)17(25)13-4-5-14(26-2)27-13/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,24)(H,19,21)(H,20,23)/t10-,12-/m0/s1
• InChIKey: IYMUBVWKBDMHSY-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-(5-methoxy-2-furoyl)-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.424312
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.75919425
• LogD (pH = 7.4): -0.7631977
• Log P: -0.75914097
• 摩尔折射率: 94.2807 cm^3
• 极化性: 35.370743 Å^3
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.43
• LOG S: -2.03
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 6