N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 566544
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H24N4O2/c27-22(19-7-3-6-18(14-19)15-26-12-5-11-24-26)25(17-21-9-4-13-28-21)16-20-8-1-2-10-23-20/h1-3,5-8,10-12,14,21H,4,9,13,15-17H2
• InChIKey: FNVBEWDFBJNEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4126377
• LogD (pH = 7.4): 2.4302042
• Log P: 2.430433
• 摩尔折射率: 118.634 cm^3
• 极化性: 41.02575 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.25
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7