1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 418422
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(ncc1)Cc1cnccc1)NC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccnc1)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H22N6O/c1-14-6-9-22-17(11-14)19(16-4-5-16)25-20(27)24-18-7-10-23-26(18)13-15-3-2-8-21-12-15/h2-3,6-12,16,19H,4-5,13H2,1H3,(H2,24,25,27)
• InChIKey: BUNXZDGSPMYZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.26453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0041165
• LogD (pH = 7.4): 2.2160606
• Log P: 2.219266
• 摩尔折射率: 113.7688 cm^3
• 极化性: 38.863956 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.66
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6