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

• ChemBase编号: 631962
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1n(ccc1c1cc(c2c(nccn2)OC)ccc1)CC1OCCOC1
• Canonical SMILES: COc1nccnc1c1cccc(c1)c1ccn(n1)CC1COCCO1
• InChI: InChI=1S/C19H20N4O3/c1-24-19-18(20-6-7-21-19)15-4-2-3-14(11-15)17-5-8-23(22-17)12-16-13-25-9-10-26-16/h2-8,11,16H,9-10,12-13H2,1H3
• InChIKey: JDBOYILSUIUIPA-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}-3-methoxypyrazine
• IUPAC传统名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}-3-methoxypyrazine
• 别名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-3-methoxypyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2628822
• LogD (pH = 7.4): 2.2629883
• Log P: 2.2629898
• 摩尔折射率: 106.7409 cm^3
• 极化性: 39.55642 Å^3
• 极化表面积: 71.29 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.31
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5