3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 409509
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(Nc1c(CCc2ncccc2)cccc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-27(15-19-14-21(26-25-19)17-9-10-17)22(28)24-20-8-3-2-6-16(20)11-12-18-7-4-5-13-23-18/h2-8,13-14,17H,9-12,15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: XKJKFZCWOYYVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.373756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.92646
• LogD (pH = 7.4): 3.2445502
• Log P: 3.2508287
• 摩尔折射率: 111.2695 cm^3
• 极化性: 41.52447 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7