1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 628143
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c12C(N(C(=O)CCc3c(n(nc3C)C)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C26H29N5O/c1-16-8-7-11-23(27-16)26-25-21(20-9-5-6-10-22(20)28-25)14-15-31(26)24(32)13-12-19-17(2)29-30(4)18(19)3/h5-11,26,28H,12-15H2,1-4H3
• InChIKey: GBMQKSKVHFFEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(6-methyl-2-pyridinyl)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1387994
• LogD (pH = 7.4): 3.1690893
• Log P: 3.1694877
• 摩尔折射率: 137.3833 cm^3
• 极化性: 49.216557 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -7.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4