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

• ChemBase编号: 691399
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(c2cc(nc(c2)C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H32N6/c1-4-27-20(15-25-9-5-6-10-25)23-24-21(27)18-7-11-26(12-8-18)19-13-16(2)22-17(3)14-19/h13-14,18H,4-12,15H2,1-3H3
• InChIKey: DUUCZXJCAMGORL-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]piperidin-1-yl}-2,6-dimethylpyridine
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine
• 别名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.075575
• LogD (pH = 7.4): -0.35322264
• Log P: 1.4410475
• 摩尔折射率: 111.9766 cm^3
• 极化性: 41.630844 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.29
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5