4-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 855151
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C17H20ClN3O2/c1-10-15(18)16(21(2)20-10)17(22)19-9-13-7-11-5-4-6-12(11)8-14(13)23-3/h7-8H,4-6,9H2,1-3H3,(H,19,22)
• InChIKey: ALYAGYZSWJLNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.284764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.705302
• LogD (pH = 7.4): 2.705325
• Log P: 2.7053256
• 摩尔折射率: 102.1673 cm^3
• 极化性: 34.038097 Å^3
• 极化表面积: 56.15 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: 2.72
• LOG S: -3.96
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4