N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 576408
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12n(nc(c1)CNC(=O)c1cc3scnc3cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H23N5OS/c1-2-6-23-7-3-8-24-16(12-23)10-15(22-24)11-20-19(25)14-4-5-17-18(9-14)26-13-21-17/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H,20,25)
• InChIKey: VTLCXMGIACUSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88143104
• LogD (pH = 7.4): 0.8562092
• Log P: 2.0507562
• 摩尔折射率: 114.6868 cm^3
• 极化性: 40.303673 Å^3
• 极化表面积: 63.05 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: 1.71
• LOG S: -3.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5