N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 830219
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H21N5OS/c1-3-12-14(22-10(2)18-12)9-17-15(21)13-7-11-8-16-5-4-6-20(11)19-13/h7,16H,3-6,8-9H2,1-2H3,(H,17,21)
• InChIKey: SBUCNWSKYMJDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.881701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9161514
• LogD (pH = 7.4): -0.18858585
• Log P: 0.6987334
• 摩尔折射率: 97.8506 cm^3
• 极化性: 32.669323 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: 0.69
• LOG S: -2.12
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4