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

• ChemBase编号: 862717
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H21N7OS/c1-24-7-2-8-25-14(11-24)9-15(23-25)17(26)21-4-3-13-12-27-18(22-13)16-10-19-5-6-20-16/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,21,26)
• InChIKey: MVGBUNMXSPQZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-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-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[2-(2-pyrazin-2-yl-1,3-thiazol-4-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: 14.060169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2417264
• LogD (pH = 7.4): 0.1364156
• Log P: 0.2881315
• 摩尔折射率: 124.2951 cm^3
• 极化性: 39.486855 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.07
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5