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

• ChemBase编号: 380774
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(ccc1c1cc(c2nnc(N(C)C)cc2)ccc1)CC1OCCOC1
• Canonical SMILES: CN(c1ccc(nn1)c1cccc(c1)c1ccn(n1)CC1COCCO1)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)20-7-6-18(21-22-20)15-4-3-5-16(12-15)19-8-9-25(23-19)13-17-14-26-10-11-27-17/h3-9,12,17H,10-11,13-14H2,1-2H3
• InChIKey: SAGZVBZHMSJERO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.760048
• LogD (pH = 7.4): 2.766524
• Log P: 2.7666073
• 摩尔折射率: 116.7265 cm^3
• 极化性: 41.86763 Å^3
• 极化表面积: 65.3 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: 1.99
• LOG S: -3.56
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5