4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 630490
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)CC2CCOCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C23H31N5O4/c1-2-28-13-20(11-25-28)23(30)27-15-21(32-17-19-3-7-24-8-4-19)14-26(22(29)16-27)12-18-5-9-31-10-6-18/h3-4,7-8,11,13,18,21H,2,5-6,9-10,12,14-17H2,1H3
• InChIKey: HQCOSBYMRRPXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.43311
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16028713
• LogD (pH = 7.4): -0.057377912
• Log P: -0.055846766
• 摩尔折射率: 130.7759 cm^3
• 极化性: 45.55646 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.69
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6