2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 656149
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H28N6O/c1-15-12-16(2)25(22-15)14-18(26)21-13-17-6-4-7-20-19(17)24-9-5-8-23(3)10-11-24/h4,6-7,12H,5,8-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: AIVRIHNPQKZWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.091396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.177236
• LogD (pH = 7.4): -0.32256976
• Log P: 0.7431355
• 摩尔折射率: 115.6194 cm^3
• 极化性: 39.072887 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -3.4
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5