1-(3-methylpyridin-4-yl)-4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 674149
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H23N5O/c1-16-15-22-9-8-20(16)25-11-2-12-26(14-13-25)21(27)18-5-3-17(4-6-18)19-7-10-23-24-19/h3-10,15H,2,11-14H2,1H3,(H,23,24)
• InChIKey: CWCGSFCGZSYNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.759247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7178321
• LogD (pH = 7.4): 1.7781774
• Log P: 2.7024465
• 摩尔折射率: 107.6797 cm^3
• 极化性: 40.999504 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: 1.46
• LOG S: -3.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3