methyl({[5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 596173
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCCN(C(=O)N1CCCC1)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CCC2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H26N6OS/c1-21(14-17-19-5-10-26-17)12-15-11-16-13-23(8-4-9-24(16)20-15)18(25)22-6-2-3-7-22/h5,10-11H,2-4,6-9,12-14H2,1H3
• InChIKey: AUNNCLIZRIOEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18193936
• LogD (pH = 7.4): 0.37365356
• Log P: 0.37673798
• 摩尔折射率: 113.7288 cm^3
• 极化性: 39.04139 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 1.51
• LOG S: -3.22
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4