1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 744514
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(c2ncccn2)CC(C(=O)O)CN(Cc2cc(n[nH]2)C2CC2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)c1ncccn1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H22N6O2/c24-16(25)13-9-22(11-14-8-15(21-20-14)12-2-3-12)6-7-23(10-13)17-18-4-1-5-19-17/h1,4-5,8,12-13H,2-3,6-7,9-11H2,(H,20,21)(H,24,25)
• InChIKey: MFLWSYHWQVOWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0165277
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5094454
• LogD (pH = 7.4): -1.6922818
• Log P: -1.5099736
• 摩尔折射率: 94.1561 cm^3
• 极化性: 35.037224 Å^3
• 极化表面积: 98.24 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.94
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5