3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-(1H-indol-4-ylmethyl)urea

• ChemBase编号: 703720
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5O/c26-20(22-13-16-7-4-8-18-17(16)9-11-21-18)24-19-10-12-23-25(19)14-15-5-2-1-3-6-15/h1-2,4,7-12,15,21H,3,5-6,13-14H2,(H2,22,24,26)
• InChIKey: LPIDUOMUQRVCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-(1H-indol-4-ylmethyl)urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-(1H-indol-4-ylmethyl)urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-(1H-indol-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.31718
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.193768
• LogD (pH = 7.4): 3.193833
• Log P: 3.1938345
• 摩尔折射率: 115.2118 cm^3
• 极化性: 39.79569 Å^3
• 极化表面积: 74.74 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: 2
• 质子供体: 3
• Log P: 3.64
• LOG S: -4.86
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5