2-[(cyclopropylmethyl)sulfanyl]-1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 513556
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(n(c(nn1)C1CN(C(=O)CSCC2CC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)CSCC1CC1
• InChI: InChI=1S/C18H26N6OS/c1-22-16(11-24-9-3-7-19-24)20-21-18(22)15-4-2-8-23(10-15)17(25)13-26-12-14-5-6-14/h3,7,9,14-15H,2,4-6,8,10-13H2,1H3
• InChIKey: BLEJPEKWFPBZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62608236
• LogD (pH = 7.4): 0.62636256
• Log P: 0.62636614
• 摩尔折射率: 115.7243 cm^3
• 极化性: 39.284084 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7