N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 559142
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(NC(=O)N2CCN(Cc3cnccc3)CCC2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H28N6O/c1-4-17-15(2)22-23(3)18(17)21-19(26)25-10-6-9-24(11-12-25)14-16-7-5-8-20-13-16/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H,21,26)
• InChIKey: OCCSYPYDRFJIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.754086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.593808
• LogD (pH = 7.4): 1.0209581
• Log P: 1.345154
• 摩尔折射率: 115.1527 cm^3
• 极化性: 38.981716 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.57
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4