4-ethyl-3-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 426714
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc3c(n2C)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H26N6O/c1-3-25-17(21-22-19(25)26)12-14-8-10-24(11-9-14)13-18-20-15-6-4-5-7-16(15)23(18)2/h4-7,14H,3,8-13H2,1-2H3,(H,22,26)
• InChIKey: AORLEHYOBJFOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.5183935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19180621
• LogD (pH = 7.4): 1.515413
• Log P: 2.0034268
• 摩尔折射率: 100.8591 cm^3
• 极化性: 39.800926 Å^3
• 极化表面积: 65.76 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.09
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5