3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 720002
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1n(c(cc1C)C)CCCNC(=O)Nc1c(cc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N1CCCC1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-13-18(20(27)25-10-4-5-11-25)7-8-19(15)23-21(28)22-9-6-12-26-17(3)14-16(2)24-26/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,22,23,28)
• InChIKey: ZQLUAZXYENWKEP-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-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.099709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9357107
• LogD (pH = 7.4): 1.9387307
• Log P: 1.9387702
• 摩尔折射率: 123.5474 cm^3
• 极化性: 41.195484 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6