{[5-(1H-imidazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 428575
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12n(nc(c1)CN(Cc1sc(cc1)C)C)CCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1nn2c(c1)CN(CCC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H26N6S/c1-15-4-5-19(26-15)13-23(2)10-16-8-18-12-24(6-3-7-25(18)22-16)11-17-9-20-14-21-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,21)
• InChIKey: RLZFWWWJEGMHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1007783
• LogD (pH = 7.4): 1.7743233
• Log P: 2.1444974
• 摩尔折射率: 117.9025 cm^3
• 极化性: 40.517147 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.69
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6