3-(1H-pyrazol-1-ylmethyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 533860
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: n1c(scc1CNC(=O)c1cc(Cn2nccc2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H16N6OS/c26-18(15-5-1-4-14(10-15)12-25-9-3-8-23-25)22-11-16-13-27-19(24-16)17-20-6-2-7-21-17/h1-10,13H,11-12H2,(H,22,26)
• InChIKey: VGGQXZJYNNYCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.669031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3432817
• LogD (pH = 7.4): 2.3434036
• Log P: 2.343405
• 摩尔折射率: 134.8887 cm^3
• 极化性: 38.396946 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6