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

• ChemBase编号: 719063
• 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(Cc2ncc[nH]2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)CN1CCC(=N1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C16H24N6O3/c1-12-2-5-22(19-12)11-15(23)21-7-6-20(8-13(9-21)16(24)25)10-14-17-3-4-18-14/h3-4,13H,2,5-11H2,1H3,(H,17,18)(H,24,25)
• InChIKey: UHOSMLWIFBEHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-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-2-ylmethyl)-4-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-2-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: 3.419839
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.442413
• LogD (pH = 7.4): -4.2260013
• Log P: -3.4275424
• 摩尔折射率: 90.9712 cm^3
• 极化性: 35.098568 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: -2.27
• LOG S: -1.11
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 5