N-(1-{4-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 422818
• 分子式: C26H23N5O3
• 平均质量: 453.49252
• 单一同位素质量: 453.18008962
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N(CC2Oc3c(C2)cccc3)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C26H23N5O3/c1-30(17-23-13-19-5-2-3-7-24(19)34-23)26(33)18-8-10-22(11-9-18)31-16-21(15-28-31)29-25(32)20-6-4-12-27-14-20/h2-12,14-16,23H,13,17H2,1H3,(H,29,32)
• InChIKey: QRFUWDRVSQEKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)carbamoyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(4-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)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): 2.9710314
• LogD (pH = 7.4): 2.9749238
• Log P: 2.9749744
• 摩尔折射率: 130.2001 cm^3
• 极化性: 48.855663 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6