5-methyl-1-propyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 701950
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c1-3-10-24-14(2)17(13-21-24)18(25)22-16-6-11-23(12-7-16)19(26)15-4-8-20-9-5-15/h4-5,8-9,13,16H,3,6-7,10-12H2,1-2H3,(H,22,25)
• InChIKey: GZGCHAPRCVPWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
• 别名: N-(1-isonicotinoyl-4-piperidinyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4416008
• LogD (pH = 7.4): 0.4444794
• Log P: 0.4445164
• 摩尔折射率: 111.5947 cm^3
• 极化性: 37.216164 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.27
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5