4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 483590
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ccn2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1nccn1C)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-26-16(14-24-9-4-5-10-24)21-22-17(26)15-6-11-25(12-7-15)19(27)18-20-8-13-23(18)2/h8,13,15H,3-7,9-12,14H2,1-2H3
• InChIKey: NYNAVCUFRDKDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylimidazole-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4818841
• LogD (pH = 7.4): -0.088998064
• Log P: 0.0686791
• 摩尔折射率: 106.7224 cm^3
• 极化性: 39.383106 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.51
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5