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

• ChemBase编号: 436701
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C16H23N5OS/c1-4-13(16-18-10(2)11(3)23-16)19-15(22)14-8-12-9-17-6-5-7-21(12)20-14/h8,13,17H,4-7,9H2,1-3H3,(H,19,22)
• InChIKey: GSJOVUIVMQRIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0609673
• LogD (pH = 7.4): 0.66576236
• Log P: 1.5530072
• 摩尔折射率: 102.4001 cm^3
• 极化性: 34.505005 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: 1.0
• LOG S: -2.49
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4