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

• ChemBase编号: 851441
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CC1COCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CC1COCC1
• InChI: InChI=1S/C18H28N4O2/c23-18(19-15-2-3-15)5-4-16-10-17-12-21(7-1-8-22(17)20-16)11-14-6-9-24-13-14/h10,14-15H,1-9,11-13H2,(H,19,23)
• InChIKey: WUFZEGFCFZPGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(tetrahydro-3-furanylmethyl)-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: 15.460426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6916783
• LogD (pH = 7.4): -0.91893387
• Log P: 0.008244372
• 摩尔折射率: 104.2866 cm^3
• 极化性: 35.925476 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: -0.65
• LOG S: -2.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6