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

• ChemBase编号: 818222
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(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)n1nc(cc1C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-5-25-18-12-22(4)11-17(18)20-19(24)15-6-8-16(9-7-15)23-14(3)10-13(2)21-23/h6-10,17-18H,5,11-12H2,1-4H3,(H,20,24)/t17-,18-/m0/s1
• InChIKey: KALZSFLLZYCRJN-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38086078
• LogD (pH = 7.4): 1.3064482
• Log P: 1.7407984
• 摩尔折射率: 99.3186 cm^3
• 极化性: 38.140987 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5