3,3-diphenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 658442
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C23H26N4O/c28-23(25-16-20-14-21-17-24-12-7-13-27(21)26-20)15-22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14,22,24H,7,12-13,15-17H2,(H,25,28)
• InChIKey: VXSKAPWYGHZWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.509805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39185995
• LogD (pH = 7.4): 1.236634
• Log P: 2.493709
• 摩尔折射率: 122.3448 cm^3
• 极化性: 42.989433 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6