1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 468549
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C13H21N5O3/c1-9-11(7-17(2)16-9)15-12(19)8-18-4-3-14-5-10(6-18)13(20)21/h7,10,14H,3-6,8H2,1-2H3,(H,15,19)(H,20,21)
• InChIKey: CLQUUZQCYCAVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{[(1,3-dimethylpyrazol-4-yl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5361164
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8590894
• LogD (pH = 7.4): -3.6848042
• Log P: -3.687558
• 摩尔折射率: 89.4412 cm^3
• 极化性: 29.503004 Å^3
• 极化表面积: 99.49 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: -0.03
• LOG S: -2.64
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4