methyl 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 321735
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-9-13(2)21(19-12)15-7-8-20(11-15)10-14-5-4-6-16(18-14)17(22)23-3/h4-6,9,15H,7-8,10-11H2,1-3H3
• InChIKey: CCVZWLBDWQVXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08321088
• LogD (pH = 7.4): 1.3624454
• Log P: 1.4764836
• 摩尔折射率: 98.8751 cm^3
• 极化性: 33.71167 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.39
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5