5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 768012
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)C1CC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H19N3OS/c20-16(14-7-13(18-19-14)10-5-6-10)17-8-11-9-21-15-4-2-1-3-12(11)15/h7,9-10H,1-6,8H2,(H,17,20)(H,18,19)
• InChIKey: KVRXSSYMDNLJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.364097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4504738
• LogD (pH = 7.4): 3.4459593
• Log P: 3.4505358
• 摩尔折射率: 84.8303 cm^3
• 极化性: 31.27301 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.93
• LOG S: -3.9
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4