N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pent-4-enoyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 451020
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2n(cnc2)C)C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cncn1C
• InChI: InChI=1S/C19H29N5O3/c1-5-8-9-17(25)24-12-14(10-15(24)19(27)23(6-2)7-3)21-18(26)16-11-20-13-22(16)4/h5,11,13-15H,1,6-10,12H2,2-4H3,(H,21,26)/t14-,15-/m0/s1
• InChIKey: MNKMKTZPMIPJHP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pent-4-enoyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pent-4-enoyl)pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
• 别名: (4S)-N,N-diethyl-4-{[(1-methyl-1H-imidazol-5-yl)carbonyl]amino}-1-pent-4-enoyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.533518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51780534
• LogD (pH = 7.4): -0.40566373
• Log P: -0.4038397
• 摩尔折射率: 103.4347 cm^3
• 极化性: 39.016792 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.44
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8