2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 735321
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(nn(c1)CCO)C)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H30N4O/c1-15-16(14-21(18-15)11-12-22)13-19-7-4-8-20(10-9-19)17-5-2-3-6-17/h14,17,22H,2-13H2,1H3
• InChIKey: AYDJVLXBFTXJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-3-methylpyrazol-1-yl}ethanol
• 别名: 2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4963737
• LogD (pH = 7.4): -1.4806342
• Log P: 1.045552
• 摩尔折射率: 101.7166 cm^3
• 极化性: 34.967808 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.24
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5