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

• ChemBase编号: 325035
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CSCC2CC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CSCC1CC1)C
• InChI: InChI=1S/C17H29N5OS/c1-20(2)10-15-18-19-17(21(15)3)14-5-4-8-22(9-14)16(23)12-24-11-13-6-7-13/h13-14H,4-12H2,1-3H3
• InChIKey: SVPFQWGIGJPOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-(3-{5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-[5-(1-{[(cyclopropylmethyl)thio]acetyl}piperidin-3-yl)-4-methyl-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): -0.6222238
• LogD (pH = 7.4): 0.3642427
• Log P: 0.4154297
• 摩尔折射率: 100.751 cm^3
• 极化性: 38.151806 Å^3
• 极化表面积: 54.26 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: 1.22
• LOG S: -2.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7