1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea

• ChemBase编号: 431357
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c(c(nn1C)C)c1ccc(cc1)OC)NC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn(c1NC(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H24N6O2/c1-12-18(13-7-9-14(28-3)10-8-13)19(26(2)25-12)22-20(27)21-11-17-15-5-4-6-16(15)23-24-17/h7-10H,4-6,11H2,1-3H3,(H,23,24)(H2,21,22,27)
• InChIKey: MCEBOZVTWQRUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]urea
• 别名: N-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.175656
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.120663
• LogD (pH = 7.4): 2.1210644
• Log P: 2.1210701
• 摩尔折射率: 119.5325 cm^3
• 极化性: 41.18013 Å^3
• 极化表面积: 96.86 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: 4
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.5
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5