4-chloro-2-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase编号: 457675
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)Cl)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-3-7-23-8-4-9-24-17(13-23)11-16(22-24)12-21-19(25)18-6-5-15(20)10-14(18)2/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: ZOQKHHVIMYMMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC传统名: 4-chloro-2-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• 别名: 4-chloro-2-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.09588326
• LogD (pH = 7.4): 1.8334503
• Log P: 3.0279963
• 摩尔折射率: 113.4621 cm^3
• 极化性: 38.643227 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.8753395
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.15
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3