N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 552961
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C19H20N4O/c1-14-6-4-9-20-18(14)15(2)22-19(24)17-8-3-7-16(12-17)13-23-11-5-10-21-23/h3-12,15H,13H2,1-2H3,(H,22,24)/t15-/m0/s1
• InChIKey: ZJPBXUBKOTVLPN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.870908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8222842
• LogD (pH = 7.4): 2.8697116
• Log P: 2.8703535
• 摩尔折射率: 105.0177 cm^3
• 极化性: 35.46048 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5