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

• ChemBase编号: 588991
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CSCC2CC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CSCC1CC1
• InChI: InChI=1S/C18H26N6OS/c1-22-16(10-23-8-6-19-13-23)20-21-18(22)15-3-2-7-24(9-15)17(25)12-26-11-14-4-5-14/h6,8,13-15H,2-5,7,9-12H2,1H3
• InChIKey: SKFVWPNTNXVCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.22175893
• LogD (pH = 7.4): 0.2430027
• Log P: 0.3037121
• 摩尔折射率: 104.6724 cm^3
• 极化性: 39.290226 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: 0.95
• LOG S: -2.74
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7