1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 618072
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: N1(C(=O)CN2N=C(CC2)C)CC(C(=O)O)CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)CN1CCC(=N1)C)Cc1c[nH]cn1
• InChI: InChI=1S/C16H24N6O3/c1-12-2-3-22(19-12)10-15(23)21-5-4-20(7-13(8-21)16(24)25)9-14-6-17-11-18-14/h6,11,13H,2-5,7-10H2,1H3,(H,17,18)(H,24,25)
• InChIKey: LXVKPVVLORZWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.970461
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6990738
• LogD (pH = 7.4): -4.2079406
• Log P: -3.7218707
• 摩尔折射率: 91.122 cm^3
• 极化性: 35.09781 Å^3
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -3.0
• LOG S: -0.49
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 5