3-{2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

• ChemBase编号: 518345
• 分子式: C23H23ClN4O
• 平均质量: 406.90792
• 单一同位素质量: 406.15603906
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H23ClN4O/c1-14-19(23(24)27(2)26-14)13-28-11-10-18-17-8-3-4-9-20(17)25-21(18)22(28)15-6-5-7-16(29)12-15/h3-9,12,22,25,29H,10-11,13H2,1-2H3
• InChIKey: OKZIWXPBJYCNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• IUPAC传统名: 3-{2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• 别名: 3-{2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

理论计算性质

JChem

• Log P: 4.056728
• 摩尔折射率: 128.0514 cm^3
• 极化性: 45.638557 Å^3
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.386074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9163878
• LogD (pH = 7.4): 4.0502048

Provided by Chembridge

• Log P: 4.17
• LOG S: -5.03
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2