4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 623097
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-26-19-13-23(4)12-18(19)21-20(25)17-8-6-16(7-9-17)11-24-15(3)10-14(2)22-24/h6-10,18-19H,5,11-13H2,1-4H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: UFKKGYYKVABSMQ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.0966215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29709044
• LogD (pH = 7.4): 1.3852599
• Log P: 1.807313
• 摩尔折射率: 114.4729 cm^3
• 极化性: 39.22563 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: 1.38
• LOG S: -2.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6