N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 402457
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CSc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)CSc1nccn1C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H23N5OS/c1-20-9-8-17-16(20)23-11-15(22)21(2)10-14-12-6-4-3-5-7-13(12)18-19-14/h8-9H,3-7,10-11H2,1-2H3,(H,18,19)
• InChIKey: LKLBUVZZRMZAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[(1-methylimidazol-2-yl)sulfanyl]acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.421084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8097748
• LogD (pH = 7.4): 1.9665082
• Log P: 1.9690235
• 摩尔折射率: 93.882 cm^3
• 极化性: 35.28112 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5