(butan-2-yl)[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 709479
• 分子式: C15H21ClN4
• 平均质量: 292.80704
• 单一同位素质量: 292.14547437
• SMILES: c1(nn(cc1Cl)C)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1nn(cc1Cl)C)Cc1ccncc1)C
• InChI: InChI=1S/C15H21ClN4/c1-4-12(2)20(9-13-5-7-17-8-6-13)11-15-14(16)10-19(3)18-15/h5-8,10,12H,4,9,11H2,1-3H3
• InChIKey: JEFQNDVQRQZWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylpyrazol-3-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8599771
• LogD (pH = 7.4): 2.7873523
• Log P: 2.8307252
• 摩尔折射率: 93.9338 cm^3
• 极化性: 32.059723 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6