3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

• ChemBase编号: 632128
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12n(nc(c1)CNC(=O)CCc1nc([nH]n1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H29N7O/c1-13(2)11-24-7-4-8-25-16(12-24)9-15(23-25)10-19-18(26)6-5-17-20-14(3)21-22-17/h9,13H,4-8,10-12H2,1-3H3,(H,19,26)(H,20,21,22)
• InChIKey: NYSRIIBAQQLKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.218438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.138315
• LogD (pH = 7.4): -0.36367473
• Log P: 0.4103804
• 摩尔折射率: 113.6514 cm^3
• 极化性: 38.452763 Å^3
• 极化表面积: 91.73 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: -0.32
• LOG S: -2.86
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7