N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 830049
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C15H19ClN4O/c1-10(2)12-7-13(20(4)18-12)15(21)19(3)9-11-5-6-14(16)17-8-11/h5-8,10H,9H2,1-4H3
• InChIKey: ZSJXLTWJYKGTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3249316
• LogD (pH = 7.4): 2.3250132
• Log P: 2.3250144
• 摩尔折射率: 95.8254 cm^3
• 极化性: 31.511261 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4