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

• ChemBase编号: 566435
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5/c1-14-17-6-3-4-7-18(17)21-19(14)13-23(2)12-15-10-16-11-20-8-5-9-24(16)22-15/h3-4,6-7,10,20-21H,5,8-9,11-13H2,1-2H3
• InChIKey: LPZGDJPGOYCOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1711853
• LogD (pH = 7.4): 0.6889909
• Log P: 2.047417
• 摩尔折射率: 109.6216 cm^3
• 极化性: 38.876213 Å^3
• 极化表面积: 48.88 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: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.01
• 极化表面积: 48.88 Å^2
• 可自由旋转的化学键: 4