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

• ChemBase编号: 514256
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ncc(cc2)CC)CC1)C)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H29N5O/c1-4-15-6-7-17(20-13-15)14-23-10-8-16(9-11-23)12-18-21-22(3)19(25)24(18)5-2/h6-7,13,16H,4-5,8-12,14H2,1-3H3
• InChIKey: QBWARTITGLEFQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24123402
• LogD (pH = 7.4): 1.9577101
• Log P: 2.4657917
• 摩尔折射率: 99.5847 cm^3
• 极化性: 38.27121 Å^3
• 极化表面积: 52.04 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.31
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6