5-amino-4-chloro-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 625143
• 分子式: C13H22ClN5O2
• 平均质量: 315.79908
• 单一同位素质量: 315.14620265
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1Cl)N)CCCCN1CCOCC1
• InChI: InChI=1S/C13H22ClN5O2/c1-18(13(20)11-10(14)12(15)17-16-11)4-2-3-5-19-6-8-21-9-7-19/h2-9H2,1H3,(H3,15,16,17)
• InChIKey: JLNRQEFTVVHOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.31976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6220115
• LogD (pH = 7.4): -0.06369434
• Log P: 0.20314877
• 摩尔折射率: 83.6073 cm^3
• 极化性: 31.181946 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.93
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6