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

• ChemBase编号: 668880
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-21(19-6-4-18(5-7-19)20-8-10-23-24-20)26-12-2-11-25(13-14-26)16-17-3-1-9-22-15-17/h1,3-10,15H,2,11-14,16H2,(H,23,24)
• InChIKey: XRXBQVJYLBVABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(3-pyridinylmethyl)-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): 0.2429174
• LogD (pH = 7.4): 1.7772274
• Log P: 2.022378
• 摩尔折射率: 106.7526 cm^3
• 极化性: 41.472927 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4