6-(benzyloxy)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 440123
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)Cc2cnccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCc1ccccc1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C25H29N5O3/c1-18(2)22-11-23(28-27-22)25(32)30-15-21(33-17-19-7-4-3-5-8-19)14-29(24(31)16-30)13-20-9-6-10-26-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,27,28)
• InChIKey: FVNZQOCJZSKHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(5-isopropyl-2H-pyrazole-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.71117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9888514
• LogD (pH = 7.4): 2.0581737
• Log P: 2.061249
• 摩尔折射率: 125.8008 cm^3
• 极化性: 47.77574 Å^3
• 极化表面积: 91.42 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: 3.42
• LOG S: -4.93
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6