1-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 862837
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1OCCNC1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)CC1CNCCO1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-11(2)16-13-10-20(6-4-14(13)18-19-16)15(21)8-12-9-17-5-7-22-12/h11-12,17H,3-10H2,1-2H3,(H,18,19)
• InChIKey: CJSUWAPUIZGNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-2-yl)-1-[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 3-sec-butyl-5-(morpholin-2-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.391374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1840572
• LogD (pH = 7.4): -0.4947729
• Log P: 0.58309996
• 摩尔折射率: 85.8291 cm^3
• 极化性: 32.971916 Å^3
• 极化表面积: 70.25 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: 0.35
• LOG S: -1.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4