N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 564089
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12C(C(=O)NCCc3c4c(sc3)CCCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(16-15-13(6-8-18-16)20-10-21-15)19-7-5-11-9-23-14-4-2-1-3-12(11)14/h9-10,16,18H,1-8H2,(H,19,22)(H,20,21)
• InChIKey: WVTMCINENIPBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887191
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7756583
• LogD (pH = 7.4): 1.9151156
• Log P: 2.015106
• 摩尔折射率: 91.6288 cm^3
• 极化性: 34.84568 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 1.08
• LOG S: -2.53
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4