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

• ChemBase编号: 563223
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5OS/c1-23(13-18-21-16-5-2-3-6-17(16)26-18)19(25)8-7-14-11-15-12-20-9-4-10-24(15)22-14/h2-3,5-6,11,20H,4,7-10,12-13H2,1H3
• InChIKey: KCPFBUKPHZINGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5934881
• LogD (pH = 7.4): 0.02798798
• Log P: 1.3023986
• 摩尔折射率: 113.094 cm^3
• 极化性: 40.518364 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: 1.29
• LOG S: -3.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5