N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 538432
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c12n(nc(c1)CNC(=O)C(N1CCCC1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C(N1CCCC1)C)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)13-22-7-6-10-24-18(14-22)11-17(21-24)12-20-19(25)16(3)23-8-4-5-9-23/h11,15-16H,4-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: JIQXBEDJBNCGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.906327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9355276
• LogD (pH = 7.4): -0.4343121
• Log P: 1.2873889
• 摩尔折射率: 112.8811 cm^3
• 极化性: 39.31789 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6