4-chloro-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 716201
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1nn(cc1Cl)C)Cc1ccccn1)C
• InChI: InChI=1S/C15H19ClN4O/c1-11(2)8-20(9-12-6-4-5-7-17-12)15(21)14-13(16)10-19(3)18-14/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: SNAJZRAALVMHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-isobutyl-1-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.503896
• LogD (pH = 7.4): 2.5213418
• Log P: 2.521569
• 摩尔折射率: 93.9437 cm^3
• 极化性: 31.574947 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5