2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol

• ChemBase编号: 534002
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1Cl)C)Cc1ccco1)CO
• InChI: InChI=1S/C15H22ClN3O2/c1-4-12(10-20)19(8-13-6-5-7-21-13)9-14-11(2)17-18(3)15(14)16/h5-7,12,20H,4,8-10H2,1-3H3
• InChIKey: VKFVXQATGAYWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-furylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44408706
• LogD (pH = 7.4): 1.7149527
• Log P: 1.8266433
• 摩尔折射率: 95.1401 cm^3
• 极化性: 32.239403 Å^3
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.56
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7