1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopentyl-1,4-diazepane

• ChemBase编号: 723584
• 分子式: C15H25ClN4
• 平均质量: 296.8388
• 单一同位素质量: 296.1767745
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C15H25ClN4/c1-12-15(16)14(18-17-12)11-19-7-4-8-20(10-9-19)13-5-2-3-6-13/h13H,2-11H2,1H3,(H,17,18)
• InChIKey: CWBVPWFHQYAQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopentyl-1,4-diazepane
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-cyclopentyl-1,4-diazepane
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.743397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3144956
• LogD (pH = 7.4): -0.29735914
• Log P: 2.1360238
• 摩尔折射率: 84.8906 cm^3
• 极化性: 32.6484 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.64
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3