(3S,4R)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 771061
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H22N4O3/c1-22-16-7-3-2-6-13(16)17(21-22)18(24)23-10-14(15(11-23)19(25)26)12-5-4-8-20-9-12/h4-5,8-9,14-15H,2-3,6-7,10-11H2,1H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: ZZWWARCHNTZFIQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7666984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17844859
• LogD (pH = 7.4): -1.7635459
• Log P: 0.41811535
• 摩尔折射率: 107.0115 cm^3
• 极化性: 35.957832 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.68
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3