4-chloro-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 651930
• 分子式: C17H18ClF3N4O
• 平均质量: 386.7992296
• 单一同位素质量: 386.11212356
• SMILES: c1(c(c(n(n1)C)C(=O)NCCCN1c2c(CC1)cccc2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H18ClF3N4O/c1-24-14(13(18)15(23-24)17(19,20)21)16(26)22-8-4-9-25-10-7-11-5-2-3-6-12(11)25/h2-3,5-6H,4,7-10H2,1H3,(H,22,26)
• InChIKey: WFKVLVGWKQNMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.02203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2150872
• LogD (pH = 7.4): 3.2720027
• Log P: 3.2727797
• 摩尔折射率: 105.9131 cm^3
• 极化性: 34.03862 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6