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

• ChemBase编号: 858345
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)[C@@H]2NCc3c(C2)cccc3)nn(c1=O)C
• InChI: InChI=1S/C21H29N5O2/c1-3-26-19(23-24(2)21(26)28)12-15-8-10-25(11-9-15)20(27)18-13-16-6-4-5-7-17(16)14-22-18/h4-7,15,18,22H,3,8-14H2,1-2H3/t18-/m1/s1
• InChIKey: KICPIYROMPCRNO-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.36
• LOG S: -3.15
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 108.082 cm^3
• 极化性: 41.57226 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71346736
• LogD (pH = 7.4): 1.0115038
• Log P: 1.6311917