3-[5-(1-acetylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

• ChemBase编号: 857084
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H31N5O2/c1-15(26)23-11-7-18(8-12-23)24-9-2-10-25-19(14-24)13-17(22-25)5-6-20(27)21-16-3-4-16/h13,16,18H,2-12,14H2,1H3,(H,21,27)
• InChIKey: LBCLEOXZSYSTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-acetylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[5-(1-acetylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• 别名: 3-[5-(1-acetyl-4-piperidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.355178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3303416
• LogD (pH = 7.4): -1.5576514
• Log P: -0.7568301
• 摩尔折射率: 115.4152 cm^3
• 极化性: 40.13028 Å^3
• 极化表面积: 70.47 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: -0.65
• LOG S: -2.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5