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

• ChemBase编号: 785877
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCn2nc(cc2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCn1ccc(n1)C
• InChI: InChI=1S/C19H26N8O/c1-15-5-9-27(23-15)10-6-18(28)26-8-3-4-16(12-26)19-22-21-17(24(19)2)13-25-11-7-20-14-25/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3
• InChIKey: PBKVXOXILUFHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0423901
• LogD (pH = 7.4): -0.576567
• Log P: -0.51584405
• 摩尔折射率: 117.8942 cm^3
• 极化性: 39.607616 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.4
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6