1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 567612
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H29N5OS/c1-25-13-17(24)22-10-6-14(7-11-22)18-20-19-16(23(18)15-4-5-15)12-21-8-2-3-9-21/h14-15H,2-13H2,1H3
• InChIKey: VGCMICCKYVHBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1031872
• LogD (pH = 7.4): 0.29376486
• Log P: 0.45408493
• 摩尔折射率: 103.666 cm^3
• 极化性: 39.264954 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 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: -2.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6