N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 339155
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: n1(c(nnc1CNC(=O)c1c2c(ccc1)cccc2)SCc1ncccc1)C
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C21H19N5OS/c1-26-19(24-25-21(26)28-14-16-9-4-5-12-22-16)13-23-20(27)18-11-6-8-15-7-2-3-10-17(15)18/h2-12H,13-14H2,1H3,(H,23,27)
• InChIKey: HXFALTUMKDBYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.215783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5450237
• LogD (pH = 7.4): 2.56853
• Log P: 2.5688386
• 摩尔折射率: 112.8039 cm^3
• 极化性: 43.41023 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.24
• LOG S: -6.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6