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

• ChemBase编号: 414262
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)C1CCN(CC(=O)N)CC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H32N6O2/c1-2-6-23-7-3-8-25-17(13-23)11-16(22-25)12-21-19(27)15-4-9-24(10-5-15)14-18(20)26/h11,15H,2-10,12-14H2,1H3,(H2,20,26)(H,21,27)
• InChIKey: RUBIYOHNTOCFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.553999
• LogD (pH = 7.4): -2.2520115
• Log P: -0.78597766
• 摩尔折射率: 116.5787 cm^3
• 极化性: 40.54272 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.4
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7