1-(1-cycloheptylpiperidin-3-yl)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 494440
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1(nc(c(c1C)NC(=O)NC1CN(C2CCCCCC2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)c1ccccc1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C24H35N5O/c1-18-23(19(2)29(27-18)22-14-8-5-9-15-22)26-24(30)25-20-11-10-16-28(17-20)21-12-6-3-4-7-13-21/h5,8-9,14-15,20-21H,3-4,6-7,10-13,16-17H2,1-2H3,(H2,25,26,30)
• InChIKey: IIMAOFQFWGCFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptylpiperidin-3-yl)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-(1-cycloheptylpiperidin-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
• 别名: N-(1-cycloheptyl-3-piperidinyl)-N'-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.359155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87308115
• LogD (pH = 7.4): 2.1947172
• Log P: 4.1172442
• 摩尔折射率: 123.4428 cm^3
• 极化性: 47.282845 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -6.0
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4