6-(benzyloxy)-4-(1H-pyrazol-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 780249
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1(C(=O)CN(Cc2n[nH]cc2)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CN(Cc2n[nH]cc2)CC(CN1Cc1cccnc1)OCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c28-22-16-26(13-20-8-10-24-25-20)14-21(29-17-18-5-2-1-3-6-18)15-27(22)12-19-7-4-9-23-11-19/h1-11,21H,12-17H2,(H,24,25)
• InChIKey: IXCGNVKHPWPALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(1H-pyrazol-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(1H-pyrazol-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(1H-pyrazol-3-ylmethyl)-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.190786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1653873
• LogD (pH = 7.4): 1.485907
• Log P: 1.4912317
• 摩尔折射率: 111.2791 cm^3
• 极化性: 42.846985 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.68
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7