3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 561672
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-25-19(12-17(24-25)15-7-8-15)23-20(27)22-14-18(16-6-5-9-21-13-16)26-10-3-2-4-11-26/h5-6,9,12-13,15,18H,2-4,7-8,10-11,14H2,1H3,(H2,22,23,27)
• InChIKey: ISCNTNPNZMXHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28486738
• LogD (pH = 7.4): 1.439571
• Log P: 1.9649826
• 摩尔折射率: 116.9288 cm^3
• 极化性: 40.1715 Å^3
• 极化表面积: 75.08 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: 2.22
• LOG S: -2.48
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6