2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine

• ChemBase编号: 837124
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(ccc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C21H30N6O/c1-3-27-19(15-25-11-4-5-12-25)23-24-20(27)17-9-13-26(14-10-17)21(28)18-8-6-7-16(2)22-18/h6-8,17H,3-5,9-15H2,1-2H3
• InChIKey: OUMHAUJPVNGDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• 别名: 2-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-6-methylpyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 67.15 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6635294
• LogD (pH = 7.4): 0.7278187
• Log P: 0.88547623
• 摩尔折射率: 111.4563 cm^3
• 极化性: 41.65099 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5