methyl 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 681569
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cn(nc2)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-8-14(2)22(19-13)16-4-6-20(12-16)10-15-9-18-21(11-15)7-5-17(23)24-3/h8-9,11,16H,4-7,10,12H2,1-3H3
• InChIKey: AZGMMTWWDJFJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6907808
• LogD (pH = 7.4): 0.0654926
• Log P: 0.712107
• 摩尔折射率: 114.3574 cm^3
• 极化性: 35.132603 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.46
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7