[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 634855
• 分子式: C11H16ClN5
• 平均质量: 253.73124
• 单一同位素质量: 253.10942322
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)CCn1cncc1
• InChI: InChI=1S/C11H16ClN5/c1-9-11(12)10(15-14-9)7-16(2)5-6-17-4-3-13-8-17/h3-4,8H,5-7H2,1-2H3,(H,14,15)
• InChIKey: JOYJNDSZMORACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl][2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 13.743564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6840101
• LogD (pH = 7.4): 0.6713847
• Log P: 0.7811695
• 摩尔折射率: 69.5024 cm^3
• 极化性: 26.040014 Å^3
• 极化表面积: 49.74 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: 1.46
• LOG S: -1.29
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5