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

• ChemBase编号: 454115
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)ccs2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N4OS/c24-19(21-12-14-2-4-18-15(10-14)6-9-25-18)5-3-16-11-17-13-20-7-1-8-23(17)22-16/h2,4,6,9-11,20H,1,3,5,7-8,12-13H2,(H,21,24)
• InChIKey: OHVGKJSEJQHWMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.508315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1544812
• LogD (pH = 7.4): 0.4669448
• Log P: 1.741355
• 摩尔折射率: 111.1397 cm^3
• 极化性: 39.54303 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.93
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5