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

• ChemBase编号: 708420
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(c2ncccc2)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Nc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-15-20(16(2)26(3)25-15)14-27(19-10-11-19)22(28)24-18-8-6-7-17(13-18)21-9-4-5-12-23-21/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,24,28)
• InChIKey: MXVMDRONKKNLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[3-(pyridin-2-yl)phenyl]-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[3-(pyridin-2-yl)phenyl]-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(3-pyridin-2-ylphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.149549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0573125
• LogD (pH = 7.4): 3.0885818
• Log P: 3.0889952
• 摩尔折射率: 122.4668 cm^3
• 极化性: 42.883957 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5