1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 747039
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C(=O)O)CN(Cc2c(nccc2)N)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1n[nH]cc1)Cc1cccnc1N
• InChI: InChI=1S/C16H20N6O3/c17-14-11(2-1-4-18-14)8-21-6-7-22(10-12(9-21)16(24)25)15(23)13-3-5-19-20-13/h1-5,12H,6-10H2,(H2,17,18)(H,19,20)(H,24,25)
• InChIKey: FBOWDHHCQZEJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9624505
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9450302
• LogD (pH = 7.4): -3.1695826
• Log P: -2.9189982
• 摩尔折射率: 92.6058 cm^3
• 极化性: 34.096706 Å^3
• 极化表面积: 128.44 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: 6
• 质子供体: 3
• Log P: -2.1
• LOG S: -1.23
• 极化表面积: 128.44 Å^2
• 可自由旋转的化学键: 4