2-(2-phenyl-1,3-thiazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 634186
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N5OS/c25-18(10-16-13-26-19(22-16)14-5-2-1-3-6-14)21-11-15-9-17-12-20-7-4-8-24(17)23-15/h1-3,5-6,9,13,20H,4,7-8,10-12H2,(H,21,25)
• InChIKey: NVOKMNMKMYLMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.84168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1879873
• LogD (pH = 7.4): 0.44065413
• Log P: 1.6977308
• 摩尔折射率: 123.0382 cm^3
• 极化性: 39.589027 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5