4-chloro-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 711759
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(C(=O)NC2(CN3CCCC3)CCCCC2)n(ncc1Cl)C
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C16H25ClN4O/c1-20-14(13(17)11-18-20)15(22)19-16(7-3-2-4-8-16)12-21-9-5-6-10-21/h11H,2-10,12H2,1H3,(H,19,22)
• InChIKey: KIOYCCOGQCXMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1136179
• LogD (pH = 7.4): 0.41500223
• Log P: 2.1469493
• 摩尔折射率: 100.0827 cm^3
• 极化性: 34.000446 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.68
• LOG S: -3.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4