1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 329844
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-13(2)23(21-12)15-7-8-22(11-15)19(24)16-10-14-5-4-6-17(14)20-18(16)25-3/h9-10,15H,4-8,11H2,1-3H3
• InChIKey: ORYLYMNQPFKNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8773674
• LogD (pH = 7.4): 1.8806262
• Log P: 1.8806679
• 摩尔折射率: 107.3072 cm^3
• 极化性: 36.007336 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3