3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 539922
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)N2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H25N7O/c1-21-15(12-22-10-6-18-13-22)19-20-16(21)14-5-4-9-24(11-14)17(25)23-7-2-3-8-23/h6,10,13-14H,2-5,7-9,11-12H2,1H3
• InChIKey: NLZCVNXLGSFTIP-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-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9925291
• LogD (pH = 7.4): -0.5277672
• Log P: -0.46705776
• 摩尔折射率: 96.2121 cm^3
• 极化性: 35.536232 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.28
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3