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

• ChemBase编号: 561710
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ncc2)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C21H30N6O2/c1-3-27-18(15-25-10-4-5-11-25)23-24-20(27)16-7-12-26(13-8-16)21(28)17-6-9-22-19(14-17)29-2/h6,9,14,16H,3-5,7-8,10-13,15H2,1-2H3
• InChIKey: AMEBKXHLTCDESI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.74390113
• LogD (pH = 7.4): 0.6473853
• Log P: 0.805042
• 摩尔折射率: 114.0135 cm^3
• 极化性: 42.416355 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.43
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6