N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 625047
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H25N7O/c1-13-22-16-6-5-14(10-17(16)23-13)11-21-19(27)18-12-26(25-24-18)9-7-15-4-2-3-8-20-15/h5-6,10,12,15,20H,2-4,7-9,11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: JPRYDJMGINBZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6553755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7918086
• LogD (pH = 7.4): -1.6288826
• Log P: 1.0387425
• 摩尔折射率: 114.2873 cm^3
• 极化性: 40.218994 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 0.66
• LOG S: -2.44
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6