3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 705571
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N6O/c1-16-13-23-27(19-6-2-3-7-19)20(16)25-21(28)24-18-8-11-26(12-9-18)15-17-5-4-10-22-14-17/h4-5,10,13-14,18-19H,2-3,6-9,11-12,15H2,1H3,(H2,24,25,28)
• InChIKey: UJQVDPPXUKFVAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.859533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37417233
• LogD (pH = 7.4): 1.3800609
• Log P: 2.0199678
• 摩尔折射率: 122.0123 cm^3
• 极化性: 42.01564 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.58
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5