N-cyclopentyl-2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 859068
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCCN(C(=O)NC1CCCC1)C2
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CN(CCC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23(14-18-7-8-20-27-18)12-16-11-17-13-24(9-4-10-25(17)22-16)19(26)21-15-5-2-3-6-15/h7-8,11,15H,2-6,9-10,12-14H2,1H3,(H,21,26)
• InChIKey: ONEUVVYCTMZRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-cyclopentyl-2-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.952029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07491297
• LogD (pH = 7.4): 0.6395021
• Log P: 0.6545536
• 摩尔折射率: 114.4884 cm^3
• 极化性: 39.087563 Å^3
• 极化表面积: 79.43 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5