4-methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 605235
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C16H19N5O/c1-13-5-7-20(8-6-13)16(22)19-15-4-2-3-14(9-15)10-21-12-17-11-18-21/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,22)
• InChIKey: PNVVSEGRVDXPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.309344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.678067
• LogD (pH = 7.4): 1.6782862
• Log P: 1.6782895
• 摩尔折射率: 99.4678 cm^3
• 极化性: 31.862236 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3