N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide

• ChemBase编号: 369531
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: c1(NC(=O)N2CCC(CN(C)C)(O)CCC2)n(nc(c1)C)CCCC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)N1CCCC(CC1)(O)CN(C)C)C
• InChI: InChI=1S/C18H33N5O2/c1-5-6-11-23-16(13-15(2)20-23)19-17(24)22-10-7-8-18(25,9-12-22)14-21(3)4/h13,25H,5-12,14H2,1-4H3,(H,19,24)
• InChIKey: FAMLWASSYWUQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• IUPAC传统名: N-(2-butyl-5-methylpyrazol-3-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• 别名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 112.2905 cm^3
• 极化性: 38.36068 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.199962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2010984
• LogD (pH = 7.4): -0.6918104
• Log P: 1.0750185

Provided by Chembridge

• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.92