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

• ChemBase编号: 511451
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C22H25N5O/c28-21(24-16-22(11-12-22)17-27-15-5-14-25-27)26-20-8-2-1-6-18(20)9-10-19-7-3-4-13-23-19/h1-8,13-15H,9-12,16-17H2,(H2,24,26,28)
• InChIKey: BGKHSTKSIOHFNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7668006
• LogD (pH = 7.4): 3.0849044
• Log P: 3.091183
• 摩尔折射率: 121.0668 cm^3
• 极化性: 41.60729 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.95
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8