5-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 617942
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nn2c(c1)CN(CCC2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C16H21N7OS/c1-11-19-23-9-12(18-16(23)25-11)4-5-17-15(24)14-8-13-10-21(2)6-3-7-22(13)20-14/h8-9H,3-7,10H2,1-2H3,(H,17,24)
• InChIKey: QWHYFOSTJTYNRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.946643
• LogD (pH = 7.4): 0.43482068
• Log P: 0.5865791
• 摩尔折射率: 128.6627 cm^3
• 极化性: 35.781548 Å^3
• 极化表面积: 80.35 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4