3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 835990
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1n(c(cc1C)C)CCCNC(=O)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-16-14-17(2)25(23-16)9-5-8-21-20(26)22-19-7-4-3-6-18(19)15-24-10-12-27-13-11-24/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H2,21,22,26)
• InChIKey: JSBHVPCABYSXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.113653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65088993
• LogD (pH = 7.4): 1.4169718
• Log P: 1.4444551
• 摩尔折射率: 119.7106 cm^3
• 极化性: 40.648205 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.15
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7