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

• ChemBase编号: 492983
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C24H33N5O4/c1-17(2)21-10-22(27-26-21)24(31)29-14-20(33-16-19-4-3-7-25-11-19)13-28(23(30)15-29)12-18-5-8-32-9-6-18/h3-4,7,10-11,17-18,20H,5-6,8-9,12-16H2,1-2H3,(H,26,27)
• InChIKey: XRDHGQSNYZCQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6982899
• LogD (pH = 7.4): 0.7556717
• Log P: 0.7585626
• 摩尔折射率: 124.4817 cm^3
• 极化性: 47.392303 Å^3
• 极化表面积: 100.65 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.12
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 6