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

• ChemBase编号: 511850
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CC1OCCCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CC1CCCCO1
• InChI: InChI=1S/C19H30N4O2/c24-19(20-15-5-6-15)8-7-16-12-17-13-22(9-3-10-23(17)21-16)14-18-4-1-2-11-25-18/h12,15,18H,1-11,13-14H2,(H,20,24)
• InChIKey: PEFBSTHZBHZALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(oxan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(oxan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(tetrahydro-2H-pyran-2-ylmethyl)-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: 15.460425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4419535
• LogD (pH = 7.4): 0.2928963
• Log P: 0.85262716
• 摩尔折射率: 108.5486 cm^3
• 极化性: 37.763794 Å^3
• 极化表面积: 59.39 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: -0.02
• LOG S: -3.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6