3-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole

• ChemBase编号: 697010
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1n[nH]cc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H22N4O/c1-27-17-6-4-5-15(13-17)22-21-19(18-7-2-3-8-20(18)24-21)10-12-26(22)14-16-9-11-23-25-16/h2-9,11,13,22,24H,10,12,14H2,1H3,(H,23,25)
• InChIKey: NKAGUQDPGAAAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• 别名: 1-(3-methoxyphenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.18701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.573976
• LogD (pH = 7.4): 3.7079856
• Log P: 3.7099922
• 摩尔折射率: 107.3981 cm^3
• 极化性: 42.168156 Å^3
• 极化表面积: 56.94 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: 3.6
• LOG S: -3.98
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3