4-chloro-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 540382
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCn2cncc2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N(Cc1cccnc1)CCCn1cncc1)C
• InChI: InChI=1S/C17H19ClN6O/c1-22-16(15(18)11-21-22)17(25)24(12-14-4-2-5-19-10-14)8-3-7-23-9-6-20-13-23/h2,4-6,9-11,13H,3,7-8,12H2,1H3
• InChIKey: UBPZQCRNGHBYCC-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-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(imidazol-1-yl)propyl]-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09173044
• LogD (pH = 7.4): 0.62715673
• Log P: 0.69683146
• 摩尔折射率: 107.7771 cm^3
• 极化性: 36.161945 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