N-[1-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide

• ChemBase编号: 404823
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)Cn1ncc(c1)NC(=O)c1ncccc1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1ncc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H22N6O3/c1-32-16-5-6-19-17(10-16)18-13-28(9-7-20(18)27-19)22(30)14-29-12-15(11-25-29)26-23(31)21-4-2-3-8-24-21/h2-6,8,10-12,27H,7,9,13-14H2,1H3,(H,26,31)
• InChIKey: PTSKEEFGYARZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)pyrazol-4-yl]pyridine-2-carboxamide
• 别名: N-{1-[2-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.112401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1762925
• LogD (pH = 7.4): 1.1763123
• Log P: 1.1763134
• 摩尔折射率: 131.126 cm^3
• 极化性: 45.851192 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.98
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4