6-(cyclopropylmethoxy)-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 522943
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O4/c26-18-6-5-17(22-23-18)20(28)25-11-16(29-13-14-3-4-14)10-24(19(27)12-25)9-15-2-1-7-21-8-15/h1-2,7-8,14,16H,3-6,9-13H2,(H,23,26)
• InChIKey: FAONMJXKACNNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.642145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6475311
• LogD (pH = 7.4): -0.5762902
• Log P: -0.5752585
• 摩尔折射率: 103.6205 cm^3
• 极化性: 39.995045 Å^3
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.35
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 6