2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 794291
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(nn(c1C)C)C)C(N1Cc2c([nH]c3c2cc(cc3)OC)CC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(c1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-11-18(12(2)23(3)22-11)19(20(25)26)24-8-7-17-15(10-24)14-9-13(27-4)5-6-16(14)21-17/h5-6,9,19,21H,7-8,10H2,1-4H3,(H,25,26)
• InChIKey: CEZQFAQJVPURPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: {8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}(trimethylpyrazol-4-yl)acetic acid
• 别名: (8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0183727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92855453
• LogD (pH = 7.4): -1.1257856
• Log P: -0.92722696
• 摩尔折射率: 114.535 cm^3
• 极化性: 40.15975 Å^3
• 极化表面积: 83.38 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.84
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 4