4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 361372
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C24H31N5O4/c30-23-15-29(24(31)22-10-21(26-27-22)19-3-4-19)14-20(33-16-18-2-1-7-25-11-18)13-28(23)12-17-5-8-32-9-6-17/h1-2,7,10-11,17,19-20H,3-6,8-9,12-16H2,(H,26,27)
• InChIKey: TWBSNXCEOJBCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3-cyclopropyl-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: 9.675862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2345729
• LogD (pH = 7.4): 0.29177153
• Log P: 0.29483673
• 摩尔折射率: 122.6795 cm^3
• 极化性: 46.674175 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: 1.68
• LOG S: -4.13
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7