4-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 619237
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O/c1-20(2,24)12-11-15-7-9-16(10-8-15)13-23(3)14-19-17-5-4-6-18(17)21-22-19/h7-10,24H,4-6,11-14H2,1-3H3,(H,21,22)
• InChIKey: XODKXHHVXGBICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.100029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7002232
• LogD (pH = 7.4): 3.2231724
• Log P: 3.4595826
• 摩尔折射率: 100.5201 cm^3
• 极化性: 38.175 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.43
• LOG S: -3.51
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7