3-methyl-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 378566
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(ncc(c1)CN(C(=O)Nc1ccc(CCc2ncccc2)cc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)C(C)C)C)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C22H27N5O/c1-17(2)27-16-19(14-24-27)15-26(3)22(28)25-21-11-8-18(9-12-21)7-10-20-6-4-5-13-23-20/h4-6,8-9,11-14,16-17H,7,10,15H2,1-3H3,(H,25,28)
• InChIKey: MNJRNJXVFZBBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(1-isopropylpyrazol-4-yl)methyl]-3-methyl-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.714304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1154823
• LogD (pH = 7.4): 3.4367137
• Log P: 3.4430852
• 摩尔折射率: 123.832 cm^3
• 极化性: 42.251564 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.55
• LOG S: -2.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7