1-methyl-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 352928
• 分子式: C23H34N6OS
• 平均质量: 442.62066
• 单一同位素质量: 442.25148074
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C23H34N6OS/c1-27-12-3-4-19(17-27)23(30)24-11-9-21-25-26-22-10-13-28(14-15-29(21)22)16-18-5-7-20(31-2)8-6-18/h5-8,19H,3-4,9-17H2,1-2H3,(H,24,30)
• InChIKey: IQDDXDQXCUXANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-methyl-N-(2-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.544921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3018007
• LogD (pH = 7.4): -1.0377003
• Log P: 1.448069
• 摩尔折射率: 129.6132 cm^3
• 极化性: 49.164013 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.19
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6