4-ethyl-1-methyl-3-({1-[(7-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 695884
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c3c([nH]c2)c(ccc3)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2c[nH]c3c2cccc3C)nn(c1=O)C
• InChI: InChI=1S/C21H29N5O/c1-4-26-19(23-24(3)21(26)27)12-16-8-10-25(11-9-16)14-17-13-22-20-15(2)6-5-7-18(17)20/h5-7,13,16,22H,4,8-12,14H2,1-3H3
• InChIKey: NYTWSZANZPOJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[(7-methyl-1H-indol-3-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-[(7-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(7-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.326344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12130181
• LogD (pH = 7.4): 1.1863756
• Log P: 3.2561855
• 摩尔折射率: 108.7493 cm^3
• 极化性: 42.54411 Å^3
• 极化表面积: 54.94 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5