3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 657540
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CCc1n[nH]c(n1)N)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N5O3/c1-14-2-4-15(5-3-14)11-26(20(27)9-8-19-23-21(22)25-24-19)12-16-6-7-17-18(10-16)29-13-28-17/h2-7,10H,8-9,11-13H2,1H3,(H3,22,23,24,25)
• InChIKey: WVSQSCKTPALYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1375802
• LogD (pH = 7.4): 3.1337204
• Log P: 3.1697593
• 摩尔折射率: 110.2598 cm^3
• 极化性: 41.23042 Å^3
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.72
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 7