(2R)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethylpentanamide

• ChemBase编号: 667714
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(ncc(c1)CN(C(=O)[C@@H](CC(C)C)N)C)c1ccc(cc1)F
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)N)C
• InChI: InChI=1S/C17H23FN4O/c1-12(2)8-16(19)17(23)21(3)10-13-9-20-22(11-13)15-6-4-14(18)5-7-15/h4-7,9,11-12,16H,8,10,19H2,1-3H3/t16-/m1/s1
• InChIKey: OQQMTBAXWVCBGV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,4-dimethylpentanamide
• 别名: N~1~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~-methyl-D-leucinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40653294
• LogD (pH = 7.4): 1.2086796
• Log P: 2.268802
• 摩尔折射率: 88.9772 cm^3
• 极化性: 34.518642 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.26
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6