3-(3,4-dimethoxyphenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole

• ChemBase编号: 760671
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H23N5O2/c1-25-17-5-4-14(8-18(17)26-2)19-15(9-21-22-19)11-23-6-3-7-24-13-20-10-16(24)12-23/h4-5,8-10,13H,3,6-7,11-12H2,1-2H3,(H,21,22)
• InChIKey: WZYYKKWEQCBYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole
• 别名: 8-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.485579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6550005
• LogD (pH = 7.4): 1.2359135
• Log P: 1.5746748
• 摩尔折射率: 101.2167 cm^3
• 极化性: 39.44596 Å^3
• 极化表面积: 68.2 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.33
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5