N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 535357
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c2ncc(C(=O)N(C3c4c(CCC3)cccc4)C)cc2)cnnc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c1-23(17-8-4-6-14-5-2-3-7-16(14)17)19(25)15-9-10-18(20-11-15)24-12-21-22-13-24/h2-3,5,7,9-13,17H,4,6,8H2,1H3
• InChIKey: BVXQJPPRUFIDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-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): 2.1635942
• LogD (pH = 7.4): 2.1639972
• Log P: 2.1640022
• 摩尔折射率: 108.0454 cm^3
• 极化性: 35.793636 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.63
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3