N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 499939
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1(c2ncc(C(=O)NC[C@@H]3Oc4c(CC3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H17N5O2/c24-18(14-6-8-17(19-9-14)23-11-21-22-12-23)20-10-15-7-5-13-3-1-2-4-16(13)25-15/h1-4,6,8-9,11-12,15H,5,7,10H2,(H,20,24)/t15-/m1/s1
• InChIKey: RYCNVNMONNRFQZ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.382985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4149164
• LogD (pH = 7.4): 1.4153286
• Log P: 1.415334
• 摩尔折射率: 104.4873 cm^3
• 极化性: 34.651825 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.94
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4