3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase编号: 646737
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C)C
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H24N4O3/c1-10-6-14(24-21-10)7-13-8-23-9-16(13)18-17(22)5-4-15-11(2)12(3)19-20-15/h6,13,16H,4-5,7-9H2,1-3H3,(H,18,22)(H,19,20)/t13-,16+/m1/s1
• InChIKey: ZLQYPIFXFDFMDT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.841018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58206636
• LogD (pH = 7.4): 0.5823076
• Log P: 0.5823107
• 摩尔折射率: 90.9275 cm^3
• 极化性: 33.95793 Å^3
• 极化表面积: 93.04 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: 0.3
• LOG S: -3.18
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6