4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 330328
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c(CN2CCN(c3c(cncc3)C)CCC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-12-9-17-4-3-14(12)21-6-2-5-20(7-8-21)11-13-10-18-19-15(13)16(22)23/h3-4,9-10H,2,5-8,11H2,1H3,(H,18,19)(H,22,23)
• InChIKey: DNWCIWNUYVHZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8010108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1252334
• LogD (pH = 7.4): -0.6767457
• Log P: -0.17316373
• 摩尔折射率: 89.4706 cm^3
• 极化性: 32.93715 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.04
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4