(3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

• ChemBase编号: 600286
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H25N3O/c1-4-16-12-22-8-7-21(16)11-15-10-19-20-18(15)17-9-13(2)5-6-14(17)3/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H,19,20)/t16-/m0/s1
• InChIKey: FTPXJKZNAJPRML-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine
• IUPAC传统名: (3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine
• 别名: (3S)-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.486508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1288888
• LogD (pH = 7.4): 3.7108557
• Log P: 3.999342
• 摩尔折射率: 91.152 cm^3
• 极化性: 36.03258 Å^3
• 极化表面积: 41.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.05
• 极化表面积: 41.15 Å^2