(3R,4S)-4-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 316191
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H30N4O2/c1-3-5-21-14(2)15(10-18-21)11-19-6-4-7-20(9-8-19)16-12-23-13-17(16)22/h10,16-17,22H,3-9,11-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: HZNZLXFUJMKSLS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.440538
• LogD (pH = 7.4): -0.65668416
• Log P: 0.5394053
• 摩尔折射率: 103.5491 cm^3
• 极化性: 35.664852 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.53
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5