2-(3-methyl-4-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 734567
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C20H25N3O/c1-16-18(15-23(21-16)12-13-24)14-22-10-8-20(9-11-22)7-6-17-4-2-3-5-19(17)20/h2-7,15,24H,8-14H2,1H3
• InChIKey: KKVLRQADFKNZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}pyrazol-1-yl)ethanol
• 别名: 2-[3-methyl-4-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.700031
• LogD (pH = 7.4): 1.0607364
• Log P: 2.125481
• 摩尔折射率: 110.0042 cm^3
• 极化性: 37.35175 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.26
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4