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

• ChemBase编号: 701926
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nc(cc1C)C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-11-16(2)25(23-15)12-17-5-7-18(8-6-17)21(26)22-19-13-27-14-20(19)24-9-3-4-10-24/h5-8,11,19-20H,3-4,9-10,12-14H2,1-2H3,(H,22,26)/t19-,20-/m0/s1
• InChIKey: JMYUMGSGQKWLFQ-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49041444
• LogD (pH = 7.4): 1.2574458
• Log P: 1.8563025
• 摩尔折射率: 117.2653 cm^3
• 极化性: 40.33944 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: 2.59
• LOG S: -4.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5