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

• ChemBase编号: 575415
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N[C@@H]2[C@@H](N3CCN(CC3)C)COC2)cc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-12-16(2)26(23-15)18-6-4-17(5-7-18)21(27)22-19-13-28-14-20(19)25-10-8-24(3)9-11-25/h4-7,12,19-20H,8-11,13-14H2,1-3H3,(H,22,27)/t19-,20-/m0/s1
• InChIKey: OVYFKMXCTDJUIP-PMACEKPBSA-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-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.4469595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.052352
• LogD (pH = 7.4): 0.6810059
• Log P: 1.23111
• 摩尔折射率: 110.6201 cm^3
• 极化性: 42.622726 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.32
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4