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

• ChemBase编号: 602547
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(c2ncc(C(=O)N[C@@H]3c4c(CCC3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H17N5O/c24-18(14-8-9-17(19-10-14)23-11-20-21-12-23)22-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-12,16H,3,5,7H2,(H,22,24)/t16-/m0/s1
• InChIKey: CGHAOFJEIXIVBX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.498339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9399103
• LogD (pH = 7.4): 1.9403208
• Log P: 1.9403261
• 摩尔折射率: 103.1487 cm^3
• 极化性: 33.95408 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.9
• LOG S: -3.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3