3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 398602
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1ccc(OCC2OCCCC2)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C21H28N4O3/c1-25(13-20-18-6-4-7-19(18)23-24-20)21(26)22-15-8-10-16(11-9-15)28-14-17-5-2-3-12-27-17/h8-11,17H,2-7,12-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: XDLODPIJEFWHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.989895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.912046
• LogD (pH = 7.4): 2.9121559
• Log P: 2.9121573
• 摩尔折射率: 109.4005 cm^3
• 极化性: 40.925762 Å^3
• 极化表面积: 79.48 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.87
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6