N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{2-[(1-methylpiperidin-3-yl)methyl]-1H-1,3-benzodiazol-1-yl}acetamide

• ChemBase编号: 786724
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)Nc1nn(nc1)C)CC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Cc1nc2c(n1CC(=O)Nc1cnn(n1)C)cccc2
• InChI: InChI=1S/C19H25N7O/c1-24-9-5-6-14(12-24)10-18-21-15-7-3-4-8-16(15)26(18)13-19(27)22-17-11-20-25(2)23-17/h3-4,7-8,11,14H,5-6,9-10,12-13H2,1-2H3,(H,22,23,27)
• InChIKey: ISQRXNRUMLXAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{2-[(1-methylpiperidin-3-yl)methyl]-1H-1,3-benzodiazol-1-yl}acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-{2-[(1-methylpiperidin-3-yl)methyl]-1,3-benzodiazol-1-yl}acetamide
• 别名: 2-{2-[(1-methyl-3-piperidinyl)methyl]-1H-benzimidazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.856821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.02994
• LogD (pH = 7.4): -0.2286378
• Log P: 1.4936527
• 摩尔折射率: 117.0377 cm^3
• 极化性: 40.40804 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.18
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5