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

• ChemBase编号: 383112
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(NCc1nc2n(c1)c(c(s2)C)C)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H24N6OS/c1-12-13(2)26-18-21-15(11-23(12)18)9-20-17(25)5-4-14-8-16-10-19-6-3-7-24(16)22-14/h8,11,19H,3-7,9-10H2,1-2H3,(H,20,25)
• InChIKey: OEBXJBSCQXGOAI-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.164892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3291678
• LogD (pH = 7.4): -0.66278493
• Log P: 0.61222905
• 摩尔折射率: 124.9378 cm^3
• 极化性: 38.575348 Å^3
• 极化表面积: 76.25 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: 1.33
• LOG S: -3.05
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5