3-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 443821
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Nc1ccccc1C
• InChI: InChI=1S/C25H29N5O3/c1-18-4-2-3-5-21(18)27-25(31)28-24-8-11-26-30(24)20-9-12-29(13-10-20)17-19-6-7-22-23(16-19)33-15-14-32-22/h2-8,11,16,20H,9-10,12-15,17H2,1H3,(H2,27,28,31)
• InChIKey: XBUKOLYXZGDGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9227921
• LogD (pH = 7.4): 2.6894965
• Log P: 3.4136393
• 摩尔折射率: 140.2718 cm^3
• 极化性: 48.327473 Å^3
• 极化表面积: 80.65 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: 6
• 质子供体: 2
• Log P: 3.31
• LOG S: -6.11
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5