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

• ChemBase编号: 403340
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c12n(nc(c1)CNC(=O)C1N(C)CCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C18H31N5O/c1-3-8-22-10-6-11-23-16(14-22)12-15(20-23)13-19-18(24)17-7-4-5-9-21(17)2/h12,17H,3-11,13-14H2,1-2H3,(H,19,24)
• InChIKey: MLAWAPGWPDPARS-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 13.859418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9074225
• LogD (pH = 7.4): -0.5350083
• Log P: 1.0101768
• 摩尔折射率: 108.2619 cm^3
• 极化性: 37.476322 Å^3
• 极化表面积: 53.4 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: 0.45
• LOG S: -2.02
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5