3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea

• ChemBase编号: 396485
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(oc(n1)CC)c1cc(NC(=O)NCc2n[nH]c3c2CCC3)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1n[nH]c2c1CCC2)c1nnc(o1)CC
• InChI: InChI=1S/C19H22N6O3/c1-3-17-24-25-18(28-17)11-7-8-16(27-2)14(9-11)21-19(26)20-10-15-12-5-4-6-13(12)22-23-15/h7-9H,3-6,10H2,1-2H3,(H,22,23)(H2,20,21,26)
• InChIKey: JWPWYEGHPOMWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.79742
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6550214
• LogD (pH = 7.4): 1.6551163
• Log P: 1.6551342
• 摩尔折射率: 116.7429 cm^3
• 极化性: 38.937267 Å^3
• 极化表面积: 117.96 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: 6
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 117.96 Å^2
• 可自由旋转的化学键: 6