1-methyl-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-one

• ChemBase编号: 435402
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c2c(n(n1)C)CCC(=O)C2)C(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nn(c2c1CC(=O)CC2)C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-3-8-17-11-7-12-20(16-9-5-4-6-10-16)26(17)23(28)22-19-15-18(27)13-14-21(19)25(2)24-22/h3-7,9-10,12,17,20H,1,8,11,13-15H2,2H3/t17-,20+/m1/s1
• InChIKey: AESSZJIOOOXXGA-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-one
• IUPAC传统名: 1-methyl-3-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-6,7-dihydro-4H-indazol-5-one
• 别名: 3-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1-methyl-1,4,6,7-tetrahydro-5H-indazol-5-one

理论计算性质

JChem

• Acid pKa: 13.117047
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6303482
• LogD (pH = 7.4): 3.6303482
• Log P: 3.630349
• 摩尔折射率: 122.5916 cm^3
• 极化性: 41.556156 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.19
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4