2-methyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 853045
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2nc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-7-5-9-17(21-15)20(27)26-12-6-8-16(13-26)19-23-22-18(24(19)2)14-25-10-3-4-11-25/h5,7,9,16H,3-4,6,8,10-14H2,1-2H3
• InChIKey: CNHOETIAGXHENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-6-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84471244
• LogD (pH = 7.4): 0.5330626
• Log P: 0.68457574
• 摩尔折射率: 106.5537 cm^3
• 极化性: 39.81198 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4