N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide

• ChemBase编号: 818357
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12n(nc(c1)CNC(=O)C1COCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1COCC1
• InChI: InChI=1S/C16H26N4O2/c1-2-5-19-6-3-7-20-15(11-19)9-14(18-20)10-17-16(21)13-4-8-22-12-13/h9,13H,2-8,10-12H2,1H3,(H,17,21)
• InChIKey: WQNJSOZOEKLCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide
• IUPAC传统名: N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide
• 别名: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.152795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.743415
• LogD (pH = 7.4): -1.005849
• Log P: 0.18870042
• 摩尔折射率: 96.9413 cm^3
• 极化性: 32.971436 Å^3
• 极化表面积: 59.39 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: -0.51
• LOG S: -2.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5