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

• ChemBase编号: 624551
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1n2c(cc1CN(Cc1cc(n[nH]1)c1ccccc1)C)CNCCC2
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1ccccc1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H24N6/c1-24(14-17-10-18-12-20-8-5-9-25(18)23-17)13-16-11-19(22-21-16)15-6-3-2-4-7-15/h2-4,6-7,10-11,20H,5,8-9,12-14H2,1H3,(H,21,22)
• InChIKey: NWFXZOZDHHJLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl[(5-phenyl-2H-pyrazol-3-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-(3-phenyl-1H-pyrazol-5-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: 14.124882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7744128
• LogD (pH = 7.4): 0.49584365
• Log P: 1.7724932
• 摩尔折射率: 111.9455 cm^3
• 极化性: 39.648327 Å^3
• 极化表面积: 61.77 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.78
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5