N-cyclopropyl-3-[5-(pyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 593444
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)c1cnccc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-18(21-15-4-5-15)7-6-16-11-17-13-23(9-2-10-24(17)22-16)19(26)14-3-1-8-20-12-14/h1,3,8,11-12,15H,2,4-7,9-10,13H2,(H,21,25)
• InChIKey: KTSVJJSEZSOROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(pyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(pyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.195407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15209866
• LogD (pH = 7.4): -0.14719711
• Log P: -0.14713418
• 摩尔折射率: 108.4777 cm^3
• 极化性: 36.852314 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5