N-(1-{4-[(oxolan-2-ylmethyl)(propyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 513634
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N(CC2OCCC2)CCC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)CC1CCCO1
• InChI: InChI=1S/C24H27N5O3/c1-2-12-28(17-22-6-4-13-32-22)24(31)18-7-9-21(10-8-18)29-16-20(15-26-29)27-23(30)19-5-3-11-25-14-19/h3,5,7-11,14-16,22H,2,4,6,12-13,17H2,1H3,(H,27,30)
• InChIKey: QSBYROYZBZLLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(oxolan-2-ylmethyl)(propyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[(oxolan-2-ylmethyl)(propyl)carbamoyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(4-{[propyl(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5252457
• LogD (pH = 7.4): 2.529138
• Log P: 2.5291884
• 摩尔折射率: 124.1954 cm^3
• 极化性: 46.648838 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.66
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6