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

• ChemBase编号: 481854
• 分子式: C18H23ClN6
• 平均质量: 358.86842
• 单一同位素质量: 358.16727245
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1nn(c(c1CN(Cc1cccnc1)CCCn1ccnc1)Cl)C
• InChI: InChI=1S/C18H23ClN6/c1-15-17(18(19)23(2)22-15)13-25(12-16-5-3-6-20-11-16)9-4-8-24-10-7-21-14-24/h3,5-7,10-11,14H,4,8-9,12-13H2,1-2H3
• InChIKey: ICRXFLPVETUXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 极化性: 38.317753 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7074682
• LogD (pH = 7.4): 1.0716618
• Log P: 1.2666155
• 摩尔折射率: 112.1631 cm^3

Provided by Chembridge

• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.01