N-(1-methyl-1H-indazol-5-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 607113
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C19H21N5O/c1-23-18-3-2-17(12-16(18)13-21-23)22-19(25)24-10-6-15(7-11-24)14-4-8-20-9-5-14/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,22,25)
• InChIKey: MEYVOKGTOBKVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-5-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methylindazol-5-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-indazol-5-yl)-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.154486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7098604
• LogD (pH = 7.4): 1.8233006
• Log P: 1.8250175
• 摩尔折射率: 109.2509 cm^3
• 极化性: 37.748848 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2