N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 610406
• 分子式: C16H26ClN3O2
• 平均质量: 327.84954
• 单一同位素质量: 327.17135477
• SMILES: n1(nc(c(c1C)Cl)C)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H26ClN3O2/c1-12-15(17)13(2)20(19-12)7-6-18-14-3-8-22-16(11-14)4-9-21-10-5-16/h14,18H,3-11H2,1-2H3
• InChIKey: YUJLYQRPBDXCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3977764
• LogD (pH = 7.4): -1.6435837
• Log P: 0.81781954
• 摩尔折射率: 99.0724 cm^3
• 极化性: 34.217438 Å^3
• 极化表面积: 48.31 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.01
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4