[(3-chloropyridin-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase编号: 418253
• 分子式: C14H17ClN4
• 平均质量: 276.76458
• 单一同位素质量: 276.11417424
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccncc1Cl
• InChI: InChI=1S/C14H17ClN4/c1-19(8-10-5-6-16-7-12(10)15)9-14-11-3-2-4-13(11)17-18-14/h5-7H,2-4,8-9H2,1H3,(H,17,18)
• InChIKey: GIEGEFSRCSXHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• 别名: 1-(3-chloropyridin-4-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7443073
• LogD (pH = 7.4): 2.1734788
• Log P: 2.182923
• 摩尔折射率: 77.9391 cm^3
• 极化性: 29.401655 Å^3
• 极化表面积: 44.81 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: 2.42
• LOG S: -2.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4