3-[5-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 672605
• 分子式: C18H25ClN6O2
• 平均质量: 392.8831
• 单一同位素质量: 392.17275175
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC(C)C)CCC2)c(cn(n1)C)Cl
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1nn(cc1Cl)C)C
• InChI: InChI=1S/C18H25ClN6O2/c1-12(2)20-16(26)6-5-13-9-14-10-24(7-4-8-25(14)21-13)18(27)17-15(19)11-23(3)22-17/h9,11-12H,4-8,10H2,1-3H3,(H,20,26)
• InChIKey: CSQUWTKYQBMFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[5-(4-chloro-1-methylpyrazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-isopropylpropanamide
• 别名: 3-{5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.246826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79606235
• LogD (pH = 7.4): 0.7961111
• Log P: 0.79611176
• 摩尔折射率: 125.927 cm^3
• 极化性: 39.03504 Å^3
• 极化表面积: 85.05 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: -0.7
• LOG S: -2.78
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5