N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]pyridazine-3-carboxamide

• ChemBase编号: 670357
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nnccc2)C1)Cc1nc(ccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(n1)C)NC(=O)c1cccnn1
• InChI: InChI=1S/C19H24N6O2/c1-3-20-19(27)17-10-15(23-18(26)16-8-5-9-21-24-16)12-25(17)11-14-7-4-6-13(2)22-14/h4-9,15,17H,3,10-12H2,1-2H3,(H,20,27)(H,23,26)/t15-,17+/m1/s1
• InChIKey: YTOOUVZDAHKELM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]pyridazine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]pyridazine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}pyridazine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.651637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9025181
• LogD (pH = 7.4): -0.61915374
• Log P: -0.61405975
• 摩尔折射率: 101.7756 cm^3
• 极化性: 38.603844 Å^3
• 极化表面积: 100.11 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: 2
• Log P: -1.54
• LOG S: -0.58
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6