N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 431713
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c2ncc(C(=O)N(Cc3cscc3)CC3OCCC3)cc2)cnnc1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H19N5O2S/c24-18(15-3-4-17(19-8-15)23-12-20-21-13-23)22(9-14-5-7-26-11-14)10-16-2-1-6-25-16/h3-5,7-8,11-13,16H,1-2,6,9-10H2
• InChIKey: JZJOVDFPRBTPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3738328
• LogD (pH = 7.4): 1.3742352
• Log P: 1.3742403
• 摩尔折射率: 111.2241 cm^3
• 极化性: 37.110172 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6