N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 389517
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H26N6O2/c1-12-8-13(2)24(20-12)14(3)18(26)19-10-16-9-17-11-22(15(4)25)6-5-7-23(17)21-16/h8-9,14H,5-7,10-11H2,1-4H3,(H,19,26)
• InChIKey: IQCZKOKNBBPBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.234564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5963334
• LogD (pH = 7.4): -0.5939802
• Log P: -0.59394956
• 摩尔折射率: 120.5816 cm^3
• 极化性: 37.197987 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4