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

• ChemBase编号: 368656
• 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)NC[C@@H]2Oc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C26H23N5O3/c32-25(28-16-23-12-9-18-4-1-2-6-24(18)34-23)19-7-10-22(11-8-19)31-17-21(15-29-31)30-26(33)20-5-3-13-27-14-20/h1-8,10-11,13-15,17,23H,9,12,16H2,(H,28,32)(H,30,33)/t23-/m1/s1
• InChIKey: HPXCDRTUYUQGPO-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• 别名: N-{1-[4-({[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.257851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.191924
• LogD (pH = 7.4): 3.1958165
• Log P: 3.1958668
• 摩尔折射率: 129.9044 cm^3
• 极化性: 48.781593 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 3.52
• LOG S: -6.99
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6