(butan-2-yl)[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 753568
• 分子式: C16H23ClN4
• 平均质量: 306.83362
• 单一同位素质量: 306.16112444
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1Cl)C)Cc1ccncc1)C
• InChI: InChI=1S/C16H23ClN4/c1-5-12(2)21(10-14-6-8-18-9-7-14)11-15-13(3)19-20(4)16(15)17/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: JWEKPXRFIUKVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-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): 0.7712193
• LogD (pH = 7.4): 2.330395
• Log P: 2.5956342
• 摩尔折射率: 99.0486 cm^3
• 极化性: 33.824253 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: 2.88
• LOG S: -1.59
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6