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

• ChemBase编号: 768150
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1N(C(=O)C)CCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CCCCN1C(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-3-8-22-9-6-11-24-17(14-22)12-16(21-24)13-20-19(26)18-7-4-5-10-23(18)15(2)25/h12,18H,3-11,13-14H2,1-2H3,(H,20,26)
• InChIKey: DDUVVNLTXHXETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.33

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.703683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.695044
• LogD (pH = 7.4): -0.9574781
• Log P: 0.23707108
• 摩尔折射率: 112.5331 cm^3
• 极化性: 39.01383 Å^3
• 极化表面积: 70.47 Å^2