4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 830223
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-11-15(2)24(22-14)17-7-5-16(6-8-17)20(25)21-18-12-26-13-19(18)23-9-3-4-10-23/h5-8,11,18-19H,3-4,9-10,12-13H2,1-2H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: DLYAWYLOOAETDL-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.4469595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57529336
• LogD (pH = 7.4): 1.1748315
• Log P: 1.7897879
• 摩尔折射率: 102.111 cm^3
• 极化性: 39.253944 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4