2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridine

• ChemBase编号: 641304
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1n(ccc1c1cc(c2nc(OC)ccc2)ccc1)CC1OCCOC1
• Canonical SMILES: COc1cccc(n1)c1cccc(c1)c1ccn(n1)CC1OCCOC1
• InChI: InChI=1S/C20H21N3O3/c1-24-20-7-3-6-18(21-20)15-4-2-5-16(12-15)19-8-9-23(22-19)13-17-14-25-10-11-26-17/h2-9,12,17H,10-11,13-14H2,1H3
• InChIKey: RQVGISPRXJZNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridine
• IUPAC传统名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}-6-methoxypyridine
• 别名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4802854
• LogD (pH = 7.4): 3.4806573
• Log P: 3.480662
• 摩尔折射率: 108.8978 cm^3
• 极化性: 40.460567 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.49
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5