1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 679907
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C14H21N3O3/c18-9-14(20)4-1-6-17(7-5-14)13(19)12-8-11(15-16-12)10-2-3-10/h8,10,18,20H,1-7,9H2,(H,15,16)
• InChIKey: KFEJPZFVUKQBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 9.687444
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5244385
• LogD (pH = 7.4): -0.5265024
• Log P: -0.52432126
• 摩尔折射率: 75.0362 cm^3
• 极化性: 28.159073 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.57
• LOG S: -1.21
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3