4-chloro-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 772668
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Cn1cc(c(n1)C(=O)N(Cc1ccncc1)CCCn1cncc1)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-22-12-15(18)16(21-22)17(25)24(11-14-3-5-19-6-4-14)9-2-8-23-10-7-20-13-23/h3-7,10,12-13H,2,8-9,11H2,1H3
• InChIKey: IPGGJQIEOZBDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(imidazol-1-yl)propyl]-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5202439
• LogD (pH = 7.4): 1.0923959
• Log P: 1.1626806
• 摩尔折射率: 107.5276 cm^3
• 极化性: 36.161728 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.02
• LOG S: -1.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7