4-[(dimethylamino)methyl]-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-ol

• ChemBase编号: 725309
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C18H27N5O2/c1-21(2)13-18(25)7-5-10-23(11-8-18)17(24)15-12-14(19-20-15)16-6-4-9-22(16)3/h4,6,9,12,25H,5,7-8,10-11,13H2,1-3H3,(H,19,20)
• InChIKey: HSEPBAUFJQLPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 9.568129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7446282
• LogD (pH = 7.4): -1.2389561
• Log P: -0.016139826
• 摩尔折射率: 99.0695 cm^3
• 极化性: 38.377846 Å^3
• 极化表面积: 77.39 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: 2
• Log P: -0.84
• LOG S: -2.31
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4