2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)acetamide

• ChemBase编号: 711735
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1([nH]c(nn1)CC(=O)N(Cc1cc2c(OCO2)cc1)C(CC)CC)C(N)C
• Canonical SMILES: CCC(N(C(=O)Cc1nnc([nH]1)C(N)C)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-14(5-2)24(10-13-6-7-15-16(8-13)27-11-26-15)18(25)9-17-21-19(12(3)20)23-22-17/h6-8,12,14H,4-5,9-11,20H2,1-3H3,(H,21,22,23)
• InChIKey: OJNPHGNWYSHYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)acetamide
• IUPAC传统名: 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)acetamide
• 别名: 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.730504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.031528
• LogD (pH = 7.4): 0.55095184
• Log P: 0.93179095
• 摩尔折射率: 102.5186 cm^3
• 极化性: 39.484726 Å^3
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.39
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 8