2-{2-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 503961
• 分子式: C27H23N5O
• 平均质量: 433.50442
• 单一同位素质量: 433.19026038
• SMILES: c12C(N(C(=O)c3cc(Cn4nccc4)ccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C27H23N5O/c33-27(20-8-5-7-19(17-20)18-31-15-6-14-29-31)32-16-12-22-21-9-1-2-10-23(21)30-25(22)26(32)24-11-3-4-13-28-24/h1-11,13-15,17,26,30H,12,16,18H2
• InChIKey: GHJMFUUUXPYPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.001324
• LogD (pH = 7.4): 4.006854
• Log P: 4.006925
• 摩尔折射率: 139.0108 cm^3
• 极化性: 49.628914 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: 3.01
• LOG S: -7.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4