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

• ChemBase编号: 356339
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n[nH]cc2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1n[nH]cc1)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-23(5-2)19(26)17-10-14(21-18(25)16-8-9-20-22-16)11-24(17)12-15-7-6-13(3)27-15/h6-9,14,17H,4-5,10-12H2,1-3H3,(H,20,22)(H,21,25)/t14-,17+/m1/s1
• InChIKey: ILUXEKNRCOOYKJ-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31446722
• LogD (pH = 7.4): 0.67668456
• Log P: 0.73268896
• 摩尔折射率: 103.0301 cm^3
• 极化性: 38.66612 Å^3
• 极化表面积: 94.47 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: -0.44
• LOG S: -2.86
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7