N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 627068
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c2ncc(C(=O)N(Cc3sc(cc3)C)C3CCCC3)cc2)cnnc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc(nc1)n1cnnc1)C1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-14-6-8-17(26-14)11-24(16-4-2-3-5-16)19(25)15-7-9-18(20-10-15)23-12-21-22-13-23/h6-10,12-13,16H,2-5,11H2,1H3
• InChIKey: KBHKAOFHAXMRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0882466
• LogD (pH = 7.4): 3.0886483
• Log P: 3.0886533
• 摩尔折射率: 114.223 cm^3
• 极化性: 38.148167 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5