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

• ChemBase编号: 388020
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Cc1cc(n(n1)C)CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C18H24N6/c1-16-12-18(22(2)21-16)14-24(13-17-4-6-19-7-5-17)10-3-9-23-11-8-20-15-23/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3
• InChIKey: XMRFWFPBIGCBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl][3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6894686
• LogD (pH = 7.4): 0.42608452
• Log P: 0.8675613
• 摩尔折射率: 107.2347 cm^3
• 极化性: 36.410465 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -0.01
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8