1-methyl-3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 380921
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(NC(=O)N(C(c2cnccc2)CCCC)C)cc(nn1C)C(C)C
• Canonical SMILES: CCCCC(N(C(=O)Nc1cc(nn1C)C(C)C)C)c1cccnc1
• InChI: InChI=1S/C19H29N5O/c1-6-7-10-17(15-9-8-11-20-13-15)23(4)19(25)21-18-12-16(14(2)3)22-24(18)5/h8-9,11-14,17H,6-7,10H2,1-5H3,(H,21,25)
• InChIKey: RGJDIWHDYVHSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 3-(5-isopropyl-2-methylpyrazol-3-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N'-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 13.2249155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4829206
• LogD (pH = 7.4): 3.550884
• Log P: 3.5518415
• 摩尔折射率: 111.9412 cm^3
• 极化性: 38.256958 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7