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

• ChemBase编号: 590727
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12n(nc(c1)CNC(=O)C1(CCNCC1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C17H27N5O2/c1-13(23)21-8-3-9-22-15(12-21)10-14(20-22)11-19-16(24)17(2)4-6-18-7-5-17/h10,18H,3-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: QGADRQCKIUVMTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.090619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1614337
• LogD (pH = 7.4): -3.556809
• Log P: -0.936488
• 摩尔折射率: 102.8768 cm^3
• 极化性: 35.418278 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.02
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3