N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 643047
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c2c(sc1)CCCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H25N3OS/c1-12-15(13(2)21(3)20-12)8-9-18(22)19-10-14-11-23-17-7-5-4-6-16(14)17/h11H,4-10H2,1-3H3,(H,19,22)
• InChIKey: XDVPZRICSISIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.622242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3181763
• LogD (pH = 7.4): 3.3206646
• Log P: 3.3206964
• 摩尔折射率: 106.4688 cm^3
• 极化性: 35.713696 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.26
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5