3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase编号: 678513
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H23N5O/c1-15-18(6-5-7-19(15)24-10-3-4-11-24)22-20(26)25(17-8-9-17)14-16-12-21-23(2)13-16/h3-7,10-13,17H,8-9,14H2,1-2H3,(H,22,26)
• InChIKey: STVWIQFCYJBYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[2-methyl-3-(pyrrol-1-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.385655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4175203
• LogD (pH = 7.4): 3.417599
• Log P: 3.4176004
• 摩尔折射率: 124.9119 cm^3
• 极化性: 39.043934 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.77
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5