N-[1-({[2-(2-methyl-1H-indol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide

• ChemBase编号: 563685
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)Cn1ncc(c1)NC(=O)c1ncccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H22N6O2/c1-16-12-17-6-2-3-8-20(17)28(16)11-10-24-21(29)15-27-14-18(13-25-27)26-22(30)19-7-4-5-9-23-19/h2-9,12-14H,10-11,15H2,1H3,(H,24,29)(H,26,30)
• InChIKey: DLWHZEADJJAWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(2-methyl-1H-indol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[1-({[2-(2-methylindol-1-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]pyridine-2-carboxamide
• 别名: N-[1-(2-{[2-(2-methyl-1H-indol-1-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.104968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8795847
• LogD (pH = 7.4): 1.8796045
• Log P: 1.8796057
• 摩尔折射率: 125.9914 cm^3
• 极化性: 43.98383 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.54
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7