4-{3-[1-(cyclopropylmethyl)-1H-pyrazol-3-yl]phenyl}-2-methylpyridine

• ChemBase编号: 765432
• 分子式: C19H19N3
• 平均质量: 289.37426
• 单一同位素质量: 289.15789762
• SMILES: n1n(ccc1c1cc(c2cc(ncc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1nccc(c1)c1cccc(c1)c1ccn(n1)CC1CC1
• InChI: InChI=1S/C19H19N3/c1-14-11-17(7-9-20-14)16-3-2-4-18(12-16)19-8-10-22(21-19)13-15-5-6-15/h2-4,7-12,15H,5-6,13H2,1H3
• InChIKey: DKCHATYWROMJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-pyrazol-3-yl]phenyl}-2-methylpyridine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl}-2-methylpyridine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-pyrazol-3-yl]phenyl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3639336
• LogD (pH = 7.4): 3.7666123
• Log P: 3.775682
• 摩尔折射率: 99.2384 cm^3
• 极化性: 36.613216 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.91
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4