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

• ChemBase编号: 377726
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OC)Cc2cnccc2)cn(nc1)C(C)C
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-14(2)24-10-16(8-21-24)19(26)23-12-17(27-3)11-22(18(25)13-23)9-15-5-4-6-20-7-15/h4-8,10,14,17H,9,11-13H2,1-3H3
• InChIKey: CSNBXROMXDTWJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387997
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13334288
• LogD (pH = 7.4): -0.062068354
• Log P: -0.06105859
• 摩尔折射率: 111.9012 cm^3
• 极化性: 38.21896 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.12
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3