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

• ChemBase编号: 774480
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2n(ccn2)CCC)CC1)C)CC
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H30N6O/c1-4-9-23-12-8-19-17(23)14-22-10-6-15(7-11-22)13-16-20-21(3)18(25)24(16)5-2/h8,12,15H,4-7,9-11,13-14H2,1-3H3
• InChIKey: BWLWJKQFCMBEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[(1-propylimidazol-2-yl)methyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}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): -0.087159224
• LogD (pH = 7.4): 1.4052998
• Log P: 1.701705
• 摩尔折射率: 99.0727 cm^3
• 极化性: 37.829723 Å^3
• 极化表面积: 56.97 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.1
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 7