N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase编号: 452756
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(NC(=O)c2cc(CN([C@@H]3[C@@H](O)COC3)CC)ccc2)c(cnn1C)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C19H26N4O3/c1-4-23(16-11-26-12-17(16)24)10-14-6-5-7-15(8-14)19(25)21-18-13(2)9-20-22(18)3/h5-9,16-17,24H,4,10-12H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: BOXUCMSMLMEAEB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.621889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60021526
• LogD (pH = 7.4): 1.1120194
• Log P: 1.6048394
• 摩尔折射率: 112.7879 cm^3
• 极化性: 38.279106 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.54
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6