1-methyl-6-oxo-N-[(3R,5S)-1-(pent-2-yn-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 507165
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(C(=O)N[C@@H]2C[C@H](N(C2)CC#CCC)C(=O)NC(C)C)ccc(=O)n1C
• Canonical SMILES: CCC#CCN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H27N5O3/c1-5-6-7-10-24-12-14(11-16(24)19(27)20-13(2)3)21-18(26)15-8-9-17(25)23(4)22-15/h8-9,13-14,16H,5,10-12H2,1-4H3,(H,20,27)(H,21,26)/t14-,16+/m1/s1
• InChIKey: DEZAGNUFHIKYPQ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[(3R,5S)-1-(pent-2-yn-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.997578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11284542
• LogD (pH = 7.4): 0.6329786
• Log P: 0.6590903
• 摩尔折射率: 103.8318 cm^3
• 极化性: 38.845062 Å^3
• 极化表面积: 94.11 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: -0.25
• LOG S: -3.02
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7