1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 677374
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C15H25N3O2/c1-17-14(12-3-4-12)13(9-16-17)10-18-7-2-5-15(20,11-19)6-8-18/h9,12,19-20H,2-8,10-11H2,1H3
• InChIKey: SVTNMUKUXNSWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8530161
• LogD (pH = 7.4): -1.1044376
• Log P: 0.034922246
• 摩尔折射率: 90.398 cm^3
• 极化性: 30.385683 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: 0.11
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4