N-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 338127
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(sc1)NC)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H22N6O2S/c1-18-17-19-14(11-26-17)16(25)22-7-4-8-23-12(10-22)9-13(20-23)15(24)21-5-2-3-6-21/h9,11H,2-8,10H2,1H3,(H,18,19)
• InChIKey: RJQBBVBSPKJLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.207254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52331007
• LogD (pH = 7.4): 0.5233187
• Log P: 0.52331877
• 摩尔折射率: 111.764 cm^3
• 极化性: 36.55946 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3