N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 373601
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C14H24N4O2/c1-11-8-13(17(2)16-11)9-15-14(19)12-4-5-18(10-12)6-7-20-3/h8,12H,4-7,9-10H2,1-3H3,(H,15,19)
• InChIKey: XTTGSJFIXNDJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.411999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.74154
• LogD (pH = 7.4): -2.2511213
• Log P: -0.4519187
• 摩尔折射率: 89.3624 cm^3
• 极化性: 29.944153 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6