3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 646305
• 分子式: C19H21N9O
• 平均质量: 391.42974
• 单一同位素质量: 391.18690634
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(c2n(c(nn2)Cn2cncc2)C)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H21N9O/c1-25-17(12-26-9-6-20-13-26)22-23-18(25)14-4-2-7-27(11-14)19(29)15-10-16-21-5-3-8-28(16)24-15/h3,5-6,8-10,13-14H,2,4,7,11-12H2,1H3
• InChIKey: WAUZMXCMDSOACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.59238166
• LogD (pH = 7.4): -0.12761967
• Log P: -0.06691027
• 摩尔折射率: 118.2151 cm^3
• 极化性: 39.234463 Å^3
• 极化表面积: 99.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.79
• LOG S: -1.83
• 极化表面积: 99.03 Å^2
• 可自由旋转的化学键: 4