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

• ChemBase编号: 634492
• 分子式: C17H21ClN6
• 平均质量: 344.84184
• 单一同位素质量: 344.15162238
• SMILES: c1(nn(cc1Cl)C)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cn1nc(c(c1)Cl)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C17H21ClN6/c1-22-12-16(18)17(21-22)13-24(11-15-4-2-5-19-10-15)8-3-7-23-9-6-20-14-23/h2,4-6,9-10,12,14H,3,7-8,11,13H2,1H3
• InChIKey: OLWGYWGKYWNKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylpyrazol-3-yl)methyl][3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-3-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): 0.3369605
• LogD (pH = 7.4): 1.415405
• Log P: 1.5017066
• 摩尔折射率: 107.0483 cm^3
• 极化性: 36.554756 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: 1.54
• LOG S: -0.72
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8