N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 334503
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C29H31N5O3/c35-29(25-8-10-27(11-9-25)34-14-4-13-31-34)33(23-26-6-1-2-12-30-26)22-24-5-3-7-28(21-24)37-20-17-32-15-18-36-19-16-32/h1-14,21H,15-20,22-23H2
• InChIKey: VHPIMZJUUHNXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(pyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-4-(1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1102564
• LogD (pH = 7.4): 3.2399235
• Log P: 3.3122752
• 摩尔折射率: 143.3944 cm^3
• 极化性: 55.422916 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.24
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 10