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

• ChemBase编号: 699244
• 分子式: C26H21N5O
• 平均质量: 419.47784
• 单一同位素质量: 419.17461032
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H21N5O/c32-26(20-9-2-4-12-23(20)31-16-7-15-28-31)30-17-13-19-18-8-1-3-10-21(18)29-24(19)25(30)22-11-5-6-14-27-22/h1-12,14-16,25,29H,13,17H2
• InChIKey: PFFBHWPMXJZCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-pyrazol-1-yl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-{2-[2-(pyrazol-1-yl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 2-[2-(1H-pyrazol-1-yl)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): 3.9348767
• LogD (pH = 7.4): 3.9403403
• Log P: 3.9404104
• 摩尔折射率: 123.8565 cm^3
• 极化性: 48.56915 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3