1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 751365
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nn(cc1)CC)C(=O)N[C@@H]1C[C@H](N(Cc2oc(cc2)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-20-19(26)17-10-14(11-23(17)12-15-7-6-13(3)27-15)21-18(25)16-8-9-24(5-2)22-16/h6-9,14,17H,4-5,10-12H2,1-3H3,(H,20,26)(H,21,25)/t14-,17+/m1/s1
• InChIKey: WQFCMPLVXAQLAE-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]pyrazole-3-carboxamide
• 别名: (4R)-N-ethyl-4-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.146353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15531814
• LogD (pH = 7.4): 0.60542756
• Log P: 0.632689
• 摩尔折射率: 113.3494 cm^3
• 极化性: 38.587795 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.75
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7