N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 734051
• 分子式: C14H17ClN4
• 平均质量: 276.76458
• 单一同位素质量: 276.11417424
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C14H17ClN4/c1-10-14(15)13(18-17-10)9-19(12-4-5-12)8-11-3-2-6-16-7-11/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)
• InChIKey: SFTTVPNXYBFIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• Acid pKa: 13.742892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2908531
• LogD (pH = 7.4): 1.8326501
• Log P: 1.8466078
• 摩尔折射率: 77.2288 cm^3
• 极化性: 29.495516 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -0.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5