1-(3-methylpyridin-4-yl)-4-(5-phenyl-1H-pyrazole-3-carbonyl)-1,4-diazepane

• ChemBase编号: 550545
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H23N5O/c1-16-15-22-9-8-20(16)25-10-5-11-26(13-12-25)21(27)19-14-18(23-24-19)17-6-3-2-4-7-17/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24)
• InChIKey: XOTURVUIJKYYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(5-phenyl-1H-pyrazole-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(5-phenyl-1H-pyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-[(5-phenyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 10.092696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.637968
• LogD (pH = 7.4): 1.6972107
• Log P: 2.299224
• 摩尔折射率: 107.5572 cm^3
• 极化性: 41.003906 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3