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

• ChemBase编号: 455052
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12nc(sc1CCCC2NC(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N5OS/c1-12-20-18-15(4-2-5-16(18)25-12)21-17(24)7-6-13-10-14-11-19-8-3-9-23(14)22-13/h10,15,19H,2-9,11H2,1H3,(H,21,24)
• InChIKey: JDDLNNMTZVPTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-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: 13.369642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8964442
• LogD (pH = 7.4): -0.27236256
• Log P: 1.002081
• 摩尔折射率: 109.1215 cm^3
• 极化性: 37.655415 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.72
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4