3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]urea

• ChemBase编号: 316953
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H27N5O/c27-21(22-13-15-25-14-11-18-8-4-5-9-19(18)25)24-20-10-12-23-26(20)16-17-6-2-1-3-7-17/h1-2,4-5,8-10,12,17H,3,6-7,11,13-16H2,(H2,22,24,27)
• InChIKey: YCNWRESXDDBPJR-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-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(2,3-dihydroindol-1-yl)ethyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.333194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.312913
• LogD (pH = 7.4): 3.320159
• Log P: 3.3202527
• 摩尔折射率: 121.3399 cm^3
• 极化性: 40.445217 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.19
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6