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

• ChemBase编号: 567563
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1(c(nnc1C1CCN(C(=O)CSCC2CC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CSCC1CC1)CN(C)C
• InChI: InChI=1S/C18H31N5OS/c1-4-23-16(11-21(2)3)19-20-18(23)15-7-9-22(10-8-15)17(24)13-25-12-14-5-6-14/h14-15H,4-13H2,1-3H3
• InChIKey: CRNXSCPHSGPRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41826254
• LogD (pH = 7.4): 0.56551784
• Log P: 0.6163302
• 摩尔折射率: 105.6536 cm^3
• 极化性: 39.990677 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8