N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 395046
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c(c2c(s1)cccc2)Cl)C
• Canonical SMILES: Cn1nc(cc1C(=O)N(Cc1sc2c(c1Cl)cccc2)C)C(C)C
• InChI: InChI=1S/C18H20ClN3OS/c1-11(2)13-9-14(22(4)20-13)18(23)21(3)10-16-17(19)12-7-5-6-8-15(12)24-16/h5-9,11H,10H2,1-4H3
• InChIKey: FTOYRHUZXYOQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3309
• LogD (pH = 7.4): 4.3309727
• Log P: 4.3309736
• 摩尔折射率: 110.0452 cm^3
• 极化性: 38.513702 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4