N-methyl-3-(1-methyl-1H-pyrazole-4-amido)-N-phenylazepane-1-carboxamide

• ChemBase编号: 361952
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CC(NC(=O)c2cn(nc2)C)CCCC1)N(c1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)NC1CCCCN(C1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-22-13-15(12-20-22)18(25)21-16-8-6-7-11-24(14-16)19(26)23(2)17-9-4-3-5-10-17/h3-5,9-10,12-13,16H,6-8,11,14H2,1-2H3,(H,21,25)
• InChIKey: GPCFWUCSOJQIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrazole-4-amido)-N-phenylazepane-1-carboxamide
• IUPAC传统名: N-methyl-3-(1-methylpyrazole-4-amido)-N-phenylazepane-1-carboxamide
• 别名: N-methyl-3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}-N-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.518674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4028454
• LogD (pH = 7.4): 1.4028589
• Log P: 1.4028593
• 摩尔折射率: 111.2867 cm^3
• 极化性: 37.680717 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3