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

• ChemBase编号: 689188
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H21N5OS/c1-11-14(22-10-18-11)3-4-15(21)17-8-12-7-13-9-16-5-2-6-20(13)19-12/h7,10,16H,2-6,8-9H2,1H3,(H,17,21)
• InChIKey: OQNXBPWUFBBYRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.003345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.890414
• LogD (pH = 7.4): -1.2615908
• Log P: -0.004511594
• 摩尔折射率: 97.4392 cm^3
• 极化性: 32.94651 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: -0.97
• LOG S: -2.01
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5