1-methyl-4-[2-(3-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperazine

• ChemBase编号: 755567
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)C)C)CN1CC(n2nccc2)C1
• Canonical SMILES: CN1CCN(CC1)CCn1cc(c(n1)C)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C18H29N7/c1-16-17(12-23-14-18(15-23)25-5-3-4-19-25)13-24(20-16)11-10-22-8-6-21(2)7-9-22/h3-5,13,18H,6-12,14-15H2,1-2H3
• InChIKey: XFAYVSSIXWAQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(3-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-methyl-4-[2-(3-methyl-4-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}pyrazol-1-yl)ethyl]piperazine
• 别名: 1-methyl-4-[2-(3-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1719906
• LogD (pH = 7.4): -0.49663
• Log P: 0.45745996
• 摩尔折射率: 122.8584 cm^3
• 极化性: 38.514446 Å^3
• 极化表面积: 45.36 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -1.64
• 极化表面积: 45.36 Å^2
• 可自由旋转的化学键: 6